4-[(1S)-1-[[1-(pyridin-3-ylmethyl)-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid

C24H23N3O3 — CID 53318618

IUPAC4-[(1S)-1-[[1-(pyridin-3-ylmethyl)-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cccc2c1N(Cc1cccnc1)CC2)c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H23N3O3/c1-16(18-7-9-20(10-8-18)24(29)30)26-23(28)21-6-2-5-19-11-13-27(22(19)21)15-17-4-3-12-25-14-17/h2-10,12,14,16H,11,13,15H2,1H3,(H,26,28)(H,29,30)/t16-/m0/s1
InChIKeyYLOMCTJFMDCDTL-INIZCTEOSA-N
MW401.47 g/mol
LogP3.83
Rot. Bonds6

About 4-[(1S)-1-[[1-(pyridin-3-ylmethyl)-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[1-(pyridin-3-ylmethyl)-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid (PubChem CID 53318618) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is 4-[(1S)-1-[[1-(pyridin-3-ylmethyl)-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[1-(pyridin-3-ylmethyl)-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid
PubChem CID53318618
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC Name4-[(1S)-1-[[1-(pyridin-3-ylmethyl)-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cccc2c1N(Cc1cccnc1)CC2)c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H23N3O3/c1-16(18-7-9-20(10-8-18)24(29)30)26-23(28)21-6-2-5-19-11-13-27(22(19)21)15-17-4-3-12-25-14-17/h2-10,12,14,16H,11,13,15H2,1H3,(H,26,28)(H,29,30)/t16-/m0/s1
InChIKeyYLOMCTJFMDCDTL-INIZCTEOSA-N
XLogP3.83
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(1S)-1-[[1-(pyridin-3-ylmethyl)-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid with MolForge

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Related Compounds

(3Z)-2-oxo-3-({4-oxo-2H,4H,5H,6H,7H-pyrrolo[3,4-c]pyridin-1-yl}methylidene)-2,3-dihydro-1H-indole-5-carboxylic acid
CID 5331098
2-{3-[4-(Pyridin-2-yl)phenyl]propanamido}benzoic acid
CID 11566404
Pyrrolopyridine, 31
CID 16720315
(S)-4-(1-(5-chloro-1-(3-chlorobenzyl)-1H-indole-7-carboxamido)ethyl)benzoic acid
CID 24765768
4-(1-(1-(4-(trifluoromethyl)benzyl)-1H-indole-7-carboxamido)cyclopropyl)benzoic acid
CID 25003075
US9682968, Example-25a (+)
CID 90466447
2-[(Pyridin-3-ylmethyl)amino]benzoic acid
CID 3442459
2-{3-[4-(1H-pyrrol-2-yl)phenyl]propanamido}benzoic acid
CID 24741306
5-[Methyl(pyridin-3-ylmethyl)amino]-2-(propanoylamino)benzoic acid
CID 44631846
(S)-4-(1-(1-(4-(trifluoromethyl)benzyl)-1H-indole-7-carboxamido)ethyl)benzoic acid
CID 46890659
(S)-4-(1-(5-chloro-1-(4-(trifluoromethyl)benzyl)-1H-indole-7-carboxamido)ethyl)benzoic acid
CID 46890660
4-[({[1,3-dioxo-2-(3-pyridinylmethyl)-2,3-dihydro-1H-isoindol-5-yl]carbonyl}amino)methyl]benzoic acid
CID 1026436

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[1-(pyridin-3-ylmethyl)-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[1-(pyridin-3-ylmethyl)-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid (CID 53318618) is 4-[(1S)-1-[[1-(pyridin-3-ylmethyl)-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[1-(pyridin-3-ylmethyl)-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[1-(pyridin-3-ylmethyl)-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cccc2c1N(Cc1cccnc1)CC2)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[1-(pyridin-3-ylmethyl)-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is YLOMCTJFMDCDTL-INIZCTEOSA-N. The full InChI is InChI=1S/C24H23N3O3/c1-16(18-7-9-20(10-8-18)24(29)30)26-23(28)21-6-2-5-19-11-13-27(22(19)21)15-17-4-3-12-25-14-17/h2-10,12,14,16H,11,13,15H2,1H3,(H,26,28)(H,29,30)/t16-/m0/s1.
What are the key properties of 4-[(1S)-1-[[1-(pyridin-3-ylmethyl)-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[1-(pyridin-3-ylmethyl)-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 401.47 g/mol, XLogP of 3.83, 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-(pyridin-3-ylmethyl)-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 53318618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).