1-[(4-tert-butylphenyl)methyl]-N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethylindole-5-carboxamide;(2R)-3-[3-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]-2-methylpropanoic acid;N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]indole-5-carboxamide;N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[(3-propan-2-yloxyphenyl)methyl]indole-5-carboxamide

C131H149N9O7 — CID 157436675

IUPAC1-[(4-tert-butylphenyl)methyl]-N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethylindole-5-carboxamide;(2R)-3-[3-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]-2-methylpropanoic acid;N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]indole-5-carboxamide;N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[(3-propan-2-yloxyphenyl)methyl]indole-5-carboxamide
SMILESCc1c(C)n(Cc2ccc(C(C)(C)C)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(C4CC4)c3)cc12.Cc1c(C)n(Cc2cccc(CNC(C)C)c2)c2ccc(C(=O)N[C@@H](C)c3cccc(C4CC4)c3)cc12.Cc1c(C)n(Cc2cccc(C[C@@H](C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3cccc(C4CC4)c3)cc12.Cc1c(C)n(Cc2cccc(OC(C)C)c2)c2ccc(C(=O)N[C@@H](C)c3cccc(C4CC4)c3)cc12
InChIInChI=1S/C33H39N3O.C33H36N2O3.C33H38N2O.C32H36N2O2/c1-21(2)34-19-25-8-6-9-26(16-25)20-36-24(5)22(3)31-18-30(14-15-32(31)36)33(37)35-23(4)28-10-7-11-29(17-28)27-12-13-27;1-20(33(37)38)15-24-7-5-8-25(16-24)19-35-23(4)21(2)30-18-29(13-14-31(30)35)32(36)34-22(3)27-9-6-10-28(17-27)26-11-12-26;1-21-23(3)35(20-24-10-15-29(16-11-24)33(4,5)6)31-17-14-28(19-30(21)31)32(36)34-22(2)26-8-7-9-27(18-26)25-12-13-25;1-20(2)36-29-11-6-8-24(16-29)19-34-23(5)21(3)30-18-28(14-15-31(30)34)32(35)33-22(4)26-9-7-10-27(17-26)25-12-13-25/h6-11,14-18,21,23,27,34H,12-13,19-20H2,1-5H3,(H,35,37);5-10,13-14,16-18,20,22,26H,11-12,15,19H2,1-4H3,(H,34,36)(H,37,38);7-11,14-19,22,25H,12-13,20H2,1-6H3,(H,34,36);6-11,14-18,20,22,25H,12-13,19H2,1-5H3,(H,33,35)/t23-;20-,22+;2*22-/m0100/s1
InChIKeyBREOHZRWHUHKAJ-VKWOGSJNSA-N
MW1961.69 g/mol
LogP29.55
Rot. Bonds32

About 1-[(4-tert-butylphenyl)methyl]-N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethylindole-5-carboxamide;(2R)-3-[3-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]-2-methylpropanoic acid;N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]indole-5-carboxamide;N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[(3-propan-2-yloxyphenyl)methyl]indole-5-carboxamide

1-[(4-tert-butylphenyl)methyl]-N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethylindole-5-carboxamide;(2R)-3-[3-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]-2-methylpropanoic acid;N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]indole-5-carboxamide;N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[(3-propan-2-yloxyphenyl)methyl]indole-5-carboxamide (PubChem CID 157436675) has the molecular formula C131H149N9O7 and a molecular weight of 1961.69 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethylindole-5-carboxamide;(2R)-3-[3-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]-2-methylpropanoic acid;N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]indole-5-carboxamide;N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[(3-propan-2-yloxyphenyl)methyl]indole-5-carboxamide.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethylindole-5-carboxamide;(2R)-3-[3-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]-2-methylpropanoic acid;N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]indole-5-carboxamide;N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[(3-propan-2-yloxyphenyl)methyl]indole-5-carboxamide
PubChem CID157436675
Molecular FormulaC131H149N9O7
Molecular Weight1961.69 g/mol
Exact Mass1960.16
IUPAC Name1-[(4-tert-butylphenyl)methyl]-N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethylindole-5-carboxamide;(2R)-3-[3-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]-2-methylpropanoic acid;N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]indole-5-carboxamide;N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[(3-propan-2-yloxyphenyl)methyl]indole-5-carboxamide
SMILESCc1c(C)n(Cc2ccc(C(C)(C)C)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(C4CC4)c3)cc12.Cc1c(C)n(Cc2cccc(CNC(C)C)c2)c2ccc(C(=O)N[C@@H](C)c3cccc(C4CC4)c3)cc12.Cc1c(C)n(Cc2cccc(C[C@@H](C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3cccc(C4CC4)c3)cc12.Cc1c(C)n(Cc2cccc(OC(C)C)c2)c2ccc(C(=O)N[C@@H](C)c3cccc(C4CC4)c3)cc12
InChIInChI=1S/C33H39N3O.C33H36N2O3.C33H38N2O.C32H36N2O2/c1-21(2)34-19-25-8-6-9-26(16-25)20-36-24(5)22(3)31-18-30(14-15-32(31)36)33(37)35-23(4)28-10-7-11-29(17-28)27-12-13-27;1-20(33(37)38)15-24-7-5-8-25(16-24)19-35-23(4)21(2)30-18-29(13-14-31(30)35)32(36)34-22(3)27-9-6-10-28(17-27)26-11-12-26;1-21-23(3)35(20-24-10-15-29(16-11-24)33(4,5)6)31-17-14-28(19-30(21)31)32(36)34-22(2)26-8-7-9-27(18-26)25-12-13-25;1-20(2)36-29-11-6-8-24(16-29)19-34-23(5)21(3)30-18-28(14-15-31(30)34)32(35)33-22(4)26-9-7-10-27(17-26)25-12-13-25/h6-11,14-18,21,23,27,34H,12-13,19-20H2,1-5H3,(H,35,37);5-10,13-14,16-18,20,22,26H,11-12,15,19H2,1-4H3,(H,34,36)(H,37,38);7-11,14-19,22,25H,12-13,20H2,1-6H3,(H,34,36);6-11,14-18,20,22,25H,12-13,19H2,1-5H3,(H,33,35)/t23-;20-,22+;2*22-/m0100/s1
InChIKeyBREOHZRWHUHKAJ-VKWOGSJNSA-N
XLogP29.55
TPSA194.68 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds32
Heavy Atoms147
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001961.69
LogP ≤ 529.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 1-[(4-tert-butylphenyl)methyl]-N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethylindole-5-carboxamide;(2R)-3-[3-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]-2-methylpropanoic acid;N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]indole-5-carboxamide;N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[(3-propan-2-yloxyphenyl)methyl]indole-5-carboxamide with MolForge

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Related Compounds

PPAR|A modulator-1
CID 71075641
4'-((5-(3-methoxybenzylcarbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 53239857
2-[4-[[5-[[(1S)-1-(4-ethoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 71074807
2-[4-[[5-[[3-(Carboxymethoxy)phenyl]methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 155516784
2-[4-[[2,3-dimethyl-5-[[(1S)-1-(2-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 71075689
2-[4-[[5-[[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 53470382
2-[3-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]acetic acid
CID 54765345
2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]acetic acid
CID 54765348
2-[3-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]acetic acid
CID 54765349
(2S)-2-[5-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-methoxyphenoxy]propanoic acid
CID 71074848
(S)-4'-((5-((1-(3-isopropoxyphenyl)ethyl)carbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)-[1,1'-biphenyl]-2-carboxylic acid
CID 71074857
2-[4-[[5-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 71074872

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]-N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethylindole-5-carboxamide;(2R)-3-[3-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]-2-methylpropanoic acid;N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]indole-5-carboxamide;N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[(3-propan-2-yloxyphenyl)methyl]indole-5-carboxamide?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethylindole-5-carboxamide;(2R)-3-[3-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]-2-methylpropanoic acid;N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]indole-5-carboxamide;N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[(3-propan-2-yloxyphenyl)methyl]indole-5-carboxamide (CID 157436675) is 1-[(4-tert-butylphenyl)methyl]-N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethylindole-5-carboxamide;(2R)-3-[3-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]-2-methylpropanoic acid;N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]indole-5-carboxamide;N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[(3-propan-2-yloxyphenyl)methyl]indole-5-carboxamide.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethylindole-5-carboxamide;(2R)-3-[3-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]-2-methylpropanoic acid;N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]indole-5-carboxamide;N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[(3-propan-2-yloxyphenyl)methyl]indole-5-carboxamide?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethylindole-5-carboxamide;(2R)-3-[3-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]-2-methylpropanoic acid;N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]indole-5-carboxamide;N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[(3-propan-2-yloxyphenyl)methyl]indole-5-carboxamide is Cc1c(C)n(Cc2ccc(C(C)(C)C)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(C4CC4)c3)cc12.Cc1c(C)n(Cc2cccc(CNC(C)C)c2)c2ccc(C(=O)N[C@@H](C)c3cccc(C4CC4)c3)cc12.Cc1c(C)n(Cc2cccc(C[C@@H](C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3cccc(C4CC4)c3)cc12.Cc1c(C)n(Cc2cccc(OC(C)C)c2)c2ccc(C(=O)N[C@@H](C)c3cccc(C4CC4)c3)cc12.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethylindole-5-carboxamide;(2R)-3-[3-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]-2-methylpropanoic acid;N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]indole-5-carboxamide;N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[(3-propan-2-yloxyphenyl)methyl]indole-5-carboxamide?
The InChIKey is BREOHZRWHUHKAJ-VKWOGSJNSA-N. The full InChI is InChI=1S/C33H39N3O.C33H36N2O3.C33H38N2O.C32H36N2O2/c1-21(2)34-19-25-8-6-9-26(16-25)20-36-24(5)22(3)31-18-30(14-15-32(31)36)33(37)35-23(4)28-10-7-11-29(17-28)27-12-13-27;1-20(33(37)38)15-24-7-5-8-25(16-24)19-35-23(4)21(2)30-18-29(13-14-31(30)35)32(36)34-22(3)27-9-6-10-28(17-27)26-11-12-26;1-21-23(3)35(20-24-10-15-29(16-11-24)33(4,5)6)31-17-14-28(19-30(21)31)32(36)34-22(2)26-8-7-9-27(18-26)25-12-13-25;1-20(2)36-29-11-6-8-24(16-29)19-34-23(5)21(3)30-18-28(14-15-31(30)34)32(35)33-22(4)26-9-7-10-27(17-26)25-12-13-25/h6-11,14-18,21,23,27,34H,12-13,19-20H2,1-5H3,(H,35,37);5-10,13-14,16-18,20,22,26H,11-12,15,19H2,1-4H3,(H,34,36)(H,37,38);7-11,14-19,22,25H,12-13,20H2,1-6H3,(H,34,36);6-11,14-18,20,22,25H,12-13,19H2,1-5H3,(H,33,35)/t23-;20-,22+;2*22-/m0100/s1.
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethylindole-5-carboxamide;(2R)-3-[3-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]-2-methylpropanoic acid;N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]indole-5-carboxamide;N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[(3-propan-2-yloxyphenyl)methyl]indole-5-carboxamide?
1-[(4-tert-butylphenyl)methyl]-N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethylindole-5-carboxamide;(2R)-3-[3-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]-2-methylpropanoic acid;N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]indole-5-carboxamide;N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[(3-propan-2-yloxyphenyl)methyl]indole-5-carboxamide has a molecular weight of 1961.69 g/mol, XLogP of 29.55, 32 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]-N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethylindole-5-carboxamide;(2R)-3-[3-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]-2-methylpropanoic acid;N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]indole-5-carboxamide;N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[(3-propan-2-yloxyphenyl)methyl]indole-5-carboxamide is sourced from PubChem (CID 157436675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).