4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-(4-fluoropiperidin-1-yl)indole-7-carbonyl]amino]ethyl]benzoic acid

C30H29ClFN3O3 — CID 176773038

IUPAC4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-(4-fluoropiperidin-1-yl)indole-7-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cc(N2CCC(F)CC2)cc2ccn(Cc3cccc(Cl)c3)c12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C30H29ClFN3O3/c1-19(21-5-7-22(8-6-21)30(37)38)33-29(36)27-17-26(34-13-10-25(32)11-14-34)16-23-9-12-35(28(23)27)18-20-3-2-4-24(31)15-20/h2-9,12,15-17,19,25H,10-11,13-14,18H2,1H3,(H,33,36)(H,37,38)/t19-/m0/s1
InChIKeyMPYZQJSQIREWKZ-IBGZPJMESA-N
MW534.03 g/mol
LogP6.47
Rot. Bonds7

About 4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-(4-fluoropiperidin-1-yl)indole-7-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-(4-fluoropiperidin-1-yl)indole-7-carbonyl]amino]ethyl]benzoic acid (PubChem CID 176773038) has the molecular formula C30H29ClFN3O3 and a molecular weight of 534.03 g/mol. Its IUPAC name is 4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-(4-fluoropiperidin-1-yl)indole-7-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-(4-fluoropiperidin-1-yl)indole-7-carbonyl]amino]ethyl]benzoic acid
PubChem CID176773038
Molecular FormulaC30H29ClFN3O3
Molecular Weight534.03 g/mol
Exact Mass533.19
IUPAC Name4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-(4-fluoropiperidin-1-yl)indole-7-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cc(N2CCC(F)CC2)cc2ccn(Cc3cccc(Cl)c3)c12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C30H29ClFN3O3/c1-19(21-5-7-22(8-6-21)30(37)38)33-29(36)27-17-26(34-13-10-25(32)11-14-34)16-23-9-12-35(28(23)27)18-20-3-2-4-24(31)15-20/h2-9,12,15-17,19,25H,10-11,13-14,18H2,1H3,(H,33,36)(H,37,38)/t19-/m0/s1
InChIKeyMPYZQJSQIREWKZ-IBGZPJMESA-N
XLogP6.47
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.03
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-(4-fluoropiperidin-1-yl)indole-7-carbonyl]amino]ethyl]benzoic acid with MolForge

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Related Compounds

3-[2-(Dimethylamino)ethylcarbamoyl]pyrido[1,2-a]indole-10-carboxylic acid
CID 56589667
(S)-4-(1-(5-chloro-1-(3-chlorobenzyl)-1H-indole-7-carboxamido)ethyl)benzoic acid
CID 24765768
4-(1-(5-chloro-1-(4-(trifluoromethyl)benzyl)-1H-indole-7-carboxamido)cyclopropyl)benzoic acid
CID 25002382
4-(1-(1-(4-(trifluoromethyl)benzyl)-1H-indole-7-carboxamido)cyclopropyl)benzoic acid
CID 25003075
(S)-4-(1-(1-(3-chloro-5-(trifluoromethoxy)benzyl)-1H-indole-7-carboxamido)ethyl)benzoic acid
CID 46890658
(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
(S)-4-(1-(1-(3-(trifluoromethyl)benzyl)-1H-indole-7-carboxamido)ethyl)benzoic acid
CID 24765671
(S)-4-(1-(1-(3-chlorobenzyl)-1H-indole-7-carboxamido)ethyl)benzoic acid
CID 24765672
(S)-4-(1-(3-chloro-1-(3-chlorobenzyl)-1H-indole-7-carboxamido)ethyl)benzoic acid
CID 24765675
(S)-4-(1-(1-(3-chlorobenzyl)-3-methyl-1H-indole-7-carboxamido)ethyl)benzoic acid
CID 24765766
(S)-4-(1-(1-(3-chlorobenzyl)-2-methyl-1H-indole-7-carboxamido)ethyl)benzoic acid
CID 24765769

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-(4-fluoropiperidin-1-yl)indole-7-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-(4-fluoropiperidin-1-yl)indole-7-carbonyl]amino]ethyl]benzoic acid (CID 176773038) is 4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-(4-fluoropiperidin-1-yl)indole-7-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-(4-fluoropiperidin-1-yl)indole-7-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-(4-fluoropiperidin-1-yl)indole-7-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cc(N2CCC(F)CC2)cc2ccn(Cc3cccc(Cl)c3)c12)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-(4-fluoropiperidin-1-yl)indole-7-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is MPYZQJSQIREWKZ-IBGZPJMESA-N. The full InChI is InChI=1S/C30H29ClFN3O3/c1-19(21-5-7-22(8-6-21)30(37)38)33-29(36)27-17-26(34-13-10-25(32)11-14-34)16-23-9-12-35(28(23)27)18-20-3-2-4-24(31)15-20/h2-9,12,15-17,19,25H,10-11,13-14,18H2,1H3,(H,33,36)(H,37,38)/t19-/m0/s1.
What are the key properties of 4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-(4-fluoropiperidin-1-yl)indole-7-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-(4-fluoropiperidin-1-yl)indole-7-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 534.03 g/mol, XLogP of 6.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-(4-fluoropiperidin-1-yl)indole-7-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 176773038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).