2-[[3-[[5-[1-(3-cyclopropylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]methylamino]propanoic acid

C33H37N3O3 — CID 78008445

IUPAC2-[[3-[[5-[1-(3-cyclopropylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]methylamino]propanoic acid
SMILESCc1c(C)n(Cc2cccc(CNC(C)C(=O)O)c2)c2ccc(C(=O)NC(C)c3cccc(C4CC4)c3)cc12
InChIInChI=1S/C33H37N3O3/c1-20-23(4)36(19-25-8-5-7-24(15-25)18-34-22(3)33(38)39)31-14-13-29(17-30(20)31)32(37)35-21(2)27-9-6-10-28(16-27)26-11-12-26/h5-10,13-17,21-22,26,34H,11-12,18-19H2,1-4H3,(H,35,37)(H,38,39)
InChIKeyZJRLSGIAJAGPON-UHFFFAOYSA-N
MW523.68 g/mol
LogP6.24
Rot. Bonds10

About 2-[[3-[[5-[1-(3-cyclopropylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]methylamino]propanoic acid

2-[[3-[[5-[1-(3-cyclopropylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]methylamino]propanoic acid (PubChem CID 78008445) has the molecular formula C33H37N3O3 and a molecular weight of 523.68 g/mol. Its IUPAC name is 2-[[3-[[5-[1-(3-cyclopropylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[3-[[5-[1-(3-cyclopropylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]methylamino]propanoic acid
PubChem CID78008445
Molecular FormulaC33H37N3O3
Molecular Weight523.68 g/mol
Exact Mass523.28
IUPAC Name2-[[3-[[5-[1-(3-cyclopropylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]methylamino]propanoic acid
SMILESCc1c(C)n(Cc2cccc(CNC(C)C(=O)O)c2)c2ccc(C(=O)NC(C)c3cccc(C4CC4)c3)cc12
InChIInChI=1S/C33H37N3O3/c1-20-23(4)36(19-25-8-5-7-24(15-25)18-34-22(3)33(38)39)31-14-13-29(17-30(20)31)32(37)35-21(2)27-9-6-10-28(16-27)26-11-12-26/h5-10,13-17,21-22,26,34H,11-12,18-19H2,1-4H3,(H,35,37)(H,38,39)
InChIKeyZJRLSGIAJAGPON-UHFFFAOYSA-N
XLogP6.24
TPSA83.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.68
LogP ≤ 56.24
H-Bond Donors ≤ 53
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-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]acetic acid
CID 54765349
2-[3-[[5-[1-(3-cyclopropylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]acetic acid
CID 71075559
(2S)-2-[4-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid
CID 71075040
N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[[3-(2-oxoethoxy)phenyl]methyl]indole-5-carboxamide
CID 89283037
1-[[3-chloro-4-[(2S)-1-oxopropan-2-yl]oxyphenyl]methyl]-N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethylindole-5-carboxamide
CID 89283164
(2S)-2-[2-cyclopropyl-5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid
CID 71099720
N-[(1S)-1-(3-chlorophenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide
CID 71099300
2,3-dimethyl-1-[(3-propan-2-yloxyphenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide
CID 71109704
N-[(1S)-1-(3-cyclopropyloxyphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide
CID 71099362
2-[3-[[2,3-dimethyl-5-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid
CID 71075615
2-[3-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid
CID 71075261
2-[2-chloro-5-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenoxy]butanoic acid
CID 78002067

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[5-[1-(3-cyclopropylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]methylamino]propanoic acid?
The IUPAC name of 2-[[3-[[5-[1-(3-cyclopropylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]methylamino]propanoic acid (CID 78008445) is 2-[[3-[[5-[1-(3-cyclopropylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]methylamino]propanoic acid.
What is the SMILES notation for 2-[[3-[[5-[1-(3-cyclopropylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]methylamino]propanoic acid?
The canonical SMILES for 2-[[3-[[5-[1-(3-cyclopropylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]methylamino]propanoic acid is Cc1c(C)n(Cc2cccc(CNC(C)C(=O)O)c2)c2ccc(C(=O)NC(C)c3cccc(C4CC4)c3)cc12.
What is the InChIKey of 2-[[3-[[5-[1-(3-cyclopropylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]methylamino]propanoic acid?
The InChIKey is ZJRLSGIAJAGPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O3/c1-20-23(4)36(19-25-8-5-7-24(15-25)18-34-22(3)33(38)39)31-14-13-29(17-30(20)31)32(37)35-21(2)27-9-6-10-28(16-27)26-11-12-26/h5-10,13-17,21-22,26,34H,11-12,18-19H2,1-4H3,(H,35,37)(H,38,39).
What are the key properties of 2-[[3-[[5-[1-(3-cyclopropylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]methylamino]propanoic acid?
2-[[3-[[5-[1-(3-cyclopropylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]methylamino]propanoic acid has a molecular weight of 523.68 g/mol, XLogP of 6.24, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[5-[1-(3-cyclopropylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]methylamino]propanoic acid is sourced from PubChem (CID 78008445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).