4-[(1S)-1-[[1-(isoquinolin-3-ylmethyl)indole-7-carbonyl]amino]ethyl]benzoic acid

C28H23N3O3 — CID 58306765

IUPAC4-[(1S)-1-[[1-(isoquinolin-3-ylmethyl)indole-7-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cccc2ccn(Cc3cc4ccccc4cn3)c12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C28H23N3O3/c1-18(19-9-11-21(12-10-19)28(33)34)30-27(32)25-8-4-7-20-13-14-31(26(20)25)17-24-15-22-5-2-3-6-23(22)16-29-24/h2-16,18H,17H2,1H3,(H,30,32)(H,33,34)/t18-/m0/s1
InChIKeyRKQNECVKFQXJBL-SFHVURJKSA-N
MW449.51 g/mol
LogP5.43
Rot. Bonds6

About 4-[(1S)-1-[[1-(isoquinolin-3-ylmethyl)indole-7-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[1-(isoquinolin-3-ylmethyl)indole-7-carbonyl]amino]ethyl]benzoic acid (PubChem CID 58306765) has the molecular formula C28H23N3O3 and a molecular weight of 449.51 g/mol. Its IUPAC name is 4-[(1S)-1-[[1-(isoquinolin-3-ylmethyl)indole-7-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[1-(isoquinolin-3-ylmethyl)indole-7-carbonyl]amino]ethyl]benzoic acid
PubChem CID58306765
Molecular FormulaC28H23N3O3
Molecular Weight449.51 g/mol
Exact Mass449.17
IUPAC Name4-[(1S)-1-[[1-(isoquinolin-3-ylmethyl)indole-7-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cccc2ccn(Cc3cc4ccccc4cn3)c12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C28H23N3O3/c1-18(19-9-11-21(12-10-19)28(33)34)30-27(32)25-8-4-7-20-13-14-31(26(20)25)17-24-15-22-5-2-3-6-23(22)16-29-24/h2-16,18H,17H2,1H3,(H,30,32)(H,33,34)/t18-/m0/s1
InChIKeyRKQNECVKFQXJBL-SFHVURJKSA-N
XLogP5.43
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.51
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(1S)-1-[[1-(isoquinolin-3-ylmethyl)indole-7-carbonyl]amino]ethyl]benzoic acid with MolForge

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Related Compounds

4-[(1S)-1-[[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
CID 58307075
4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-5-methoxyindole-7-carbonyl]amino]ethyl]benzoic acid
CID 58306877
ethane;methyl 4-[(1S)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoate
CID 143564486
4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]indazole-7-carbonyl]amino]ethyl]benzoic acid
CID 58125332
N-[(1S)-1-(4-formylphenyl)ethyl]-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indole-7-carboxamide
CID 88980181
4-[(1S)-1-[[4-anilino-1-[(7-fluoroquinolin-2-yl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
CID 176772859
4-[(1R)-1-[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]-2-hydroxyethyl]benzoic acid
CID 58306544
4-[(1S)-1-[[5-(3-cyano-5-fluorophenyl)-1-(naphthalen-2-ylmethyl)indole-7-carbonyl]amino]ethyl]benzoic acid
CID 176771595
4-[(1S)-1-[[5-(4-fluorophenyl)-1-[(4-pyridin-3-ylphenyl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
CID 176772858
4-[(1S)-1-[[1-[(3,5-dichlorophenyl)methyl]-5-(3,5-difluorophenyl)indole-7-carbonyl]amino]ethyl]benzoic acid
CID 176771428
4-[(1S)-1-[[5-(3,5-difluorophenyl)-1-[[4-(4-fluorophenyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
CID 175932813
4-[(1S)-1-[[6-[(4-chlorophenyl)methyl]pyrrolo[2,3-g][1,2]benzoxazole-5-carbonyl]amino]ethyl]benzoic acid
CID 176772759

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[1-(isoquinolin-3-ylmethyl)indole-7-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[1-(isoquinolin-3-ylmethyl)indole-7-carbonyl]amino]ethyl]benzoic acid (CID 58306765) is 4-[(1S)-1-[[1-(isoquinolin-3-ylmethyl)indole-7-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[1-(isoquinolin-3-ylmethyl)indole-7-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[1-(isoquinolin-3-ylmethyl)indole-7-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cccc2ccn(Cc3cc4ccccc4cn3)c12)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[1-(isoquinolin-3-ylmethyl)indole-7-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is RKQNECVKFQXJBL-SFHVURJKSA-N. The full InChI is InChI=1S/C28H23N3O3/c1-18(19-9-11-21(12-10-19)28(33)34)30-27(32)25-8-4-7-20-13-14-31(26(20)25)17-24-15-22-5-2-3-6-23(22)16-29-24/h2-16,18H,17H2,1H3,(H,30,32)(H,33,34)/t18-/m0/s1.
What are the key properties of 4-[(1S)-1-[[1-(isoquinolin-3-ylmethyl)indole-7-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[1-(isoquinolin-3-ylmethyl)indole-7-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 449.51 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[1-(isoquinolin-3-ylmethyl)indole-7-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 58306765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).