1-[[3-(1-amino-1-oxopropan-2-yl)oxyphenyl]methyl]-N-[1-(4-tert-butylphenyl)ethyl]-2,3-dimethylindole-5-carboxamide

C33H39N3O3 — CID 78002010

IUPAC1-[[3-(1-amino-1-oxopropan-2-yl)oxyphenyl]methyl]-N-[1-(4-tert-butylphenyl)ethyl]-2,3-dimethylindole-5-carboxamide
SMILESCc1c(C)n(Cc2cccc(OC(C)C(N)=O)c2)c2ccc(C(=O)NC(C)c3ccc(C(C)(C)C)cc3)cc12
InChIInChI=1S/C33H39N3O3/c1-20-22(3)36(19-24-9-8-10-28(17-24)39-23(4)31(34)37)30-16-13-26(18-29(20)30)32(38)35-21(2)25-11-14-27(15-12-25)33(5,6)7/h8-18,21,23H,19H2,1-7H3,(H2,34,37)(H,35,38)
InChIKeyRUFOEXFKOJDODD-UHFFFAOYSA-N
MW525.69 g/mol
LogP6.35
Rot. Bonds8

About 1-[[3-(1-amino-1-oxopropan-2-yl)oxyphenyl]methyl]-N-[1-(4-tert-butylphenyl)ethyl]-2,3-dimethylindole-5-carboxamide

1-[[3-(1-amino-1-oxopropan-2-yl)oxyphenyl]methyl]-N-[1-(4-tert-butylphenyl)ethyl]-2,3-dimethylindole-5-carboxamide (PubChem CID 78002010) has the molecular formula C33H39N3O3 and a molecular weight of 525.69 g/mol. Its IUPAC name is 1-[[3-(1-amino-1-oxopropan-2-yl)oxyphenyl]methyl]-N-[1-(4-tert-butylphenyl)ethyl]-2,3-dimethylindole-5-carboxamide.

Molecular Properties

Compound Name1-[[3-(1-amino-1-oxopropan-2-yl)oxyphenyl]methyl]-N-[1-(4-tert-butylphenyl)ethyl]-2,3-dimethylindole-5-carboxamide
PubChem CID78002010
Molecular FormulaC33H39N3O3
Molecular Weight525.69 g/mol
Exact Mass525.30
IUPAC Name1-[[3-(1-amino-1-oxopropan-2-yl)oxyphenyl]methyl]-N-[1-(4-tert-butylphenyl)ethyl]-2,3-dimethylindole-5-carboxamide
SMILESCc1c(C)n(Cc2cccc(OC(C)C(N)=O)c2)c2ccc(C(=O)NC(C)c3ccc(C(C)(C)C)cc3)cc12
InChIInChI=1S/C33H39N3O3/c1-20-22(3)36(19-24-9-8-10-28(17-24)39-23(4)31(34)37)30-16-13-26(18-29(20)30)32(38)35-21(2)25-11-14-27(15-12-25)33(5,6)7/h8-18,21,23H,19H2,1-7H3,(H2,34,37)(H,35,38)
InChIKeyRUFOEXFKOJDODD-UHFFFAOYSA-N
XLogP6.35
TPSA86.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.69
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid
CID 71075261
2-[3-[[2,3-dimethyl-5-[1-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid
CID 78011291
methyl 2-[3-[[5-[1-(4-tert-butylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]acetate
CID 71075177
1-[[5-(1-amino-1-oxopropan-2-yl)oxy-2-chlorophenyl]methyl]-N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2,3-dimethylindole-5-carboxamide
CID 71075599
2-[3-[[2,3-dimethyl-5-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid
CID 71075615
(2S)-2-[4-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid
CID 71479082
N-[(1S)-1-(4-bromophenyl)ethyl]-2,3-dimethyl-1-[[3-[(2S)-1-oxopropan-2-yl]oxyphenyl]methyl]indole-5-carboxamide
CID 89283451
2,3-dimethyl-1-[(3-propan-2-yloxyphenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide
CID 71109704
2-[3-[[5-[(4-tert-butylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid
CID 144948569
2,3-dimethyl-1-[[3-(2-methyl-1-oxopropan-2-yl)oxyphenyl]methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide
CID 89283033
methyl 2-[5-[[5-[1-(3-tert-butylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-chlorophenoxy]propanoate
CID 78008451
methyl (2S)-2-[3-chloro-5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoate
CID 71075312

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(1-amino-1-oxopropan-2-yl)oxyphenyl]methyl]-N-[1-(4-tert-butylphenyl)ethyl]-2,3-dimethylindole-5-carboxamide?
The IUPAC name of 1-[[3-(1-amino-1-oxopropan-2-yl)oxyphenyl]methyl]-N-[1-(4-tert-butylphenyl)ethyl]-2,3-dimethylindole-5-carboxamide (CID 78002010) is 1-[[3-(1-amino-1-oxopropan-2-yl)oxyphenyl]methyl]-N-[1-(4-tert-butylphenyl)ethyl]-2,3-dimethylindole-5-carboxamide.
What is the SMILES notation for 1-[[3-(1-amino-1-oxopropan-2-yl)oxyphenyl]methyl]-N-[1-(4-tert-butylphenyl)ethyl]-2,3-dimethylindole-5-carboxamide?
The canonical SMILES for 1-[[3-(1-amino-1-oxopropan-2-yl)oxyphenyl]methyl]-N-[1-(4-tert-butylphenyl)ethyl]-2,3-dimethylindole-5-carboxamide is Cc1c(C)n(Cc2cccc(OC(C)C(N)=O)c2)c2ccc(C(=O)NC(C)c3ccc(C(C)(C)C)cc3)cc12.
What is the InChIKey of 1-[[3-(1-amino-1-oxopropan-2-yl)oxyphenyl]methyl]-N-[1-(4-tert-butylphenyl)ethyl]-2,3-dimethylindole-5-carboxamide?
The InChIKey is RUFOEXFKOJDODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O3/c1-20-22(3)36(19-24-9-8-10-28(17-24)39-23(4)31(34)37)30-16-13-26(18-29(20)30)32(38)35-21(2)25-11-14-27(15-12-25)33(5,6)7/h8-18,21,23H,19H2,1-7H3,(H2,34,37)(H,35,38).
What are the key properties of 1-[[3-(1-amino-1-oxopropan-2-yl)oxyphenyl]methyl]-N-[1-(4-tert-butylphenyl)ethyl]-2,3-dimethylindole-5-carboxamide?
1-[[3-(1-amino-1-oxopropan-2-yl)oxyphenyl]methyl]-N-[1-(4-tert-butylphenyl)ethyl]-2,3-dimethylindole-5-carboxamide has a molecular weight of 525.69 g/mol, XLogP of 6.35, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(1-amino-1-oxopropan-2-yl)oxyphenyl]methyl]-N-[1-(4-tert-butylphenyl)ethyl]-2,3-dimethylindole-5-carboxamide is sourced from PubChem (CID 78002010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).