4-[[[1-[(3-chlorophenyl)methyl]-5-(4,4-difluoropiperidin-1-yl)indole-7-carbonyl]amino]methyl]benzoic acid

C29H26ClF2N3O3 — CID 176771103

IUPAC4-[[[1-[(3-chlorophenyl)methyl]-5-(4,4-difluoropiperidin-1-yl)indole-7-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2cc(N3CCC(F)(F)CC3)cc3ccn(Cc4cccc(Cl)c4)c23)cc1
InChIInChI=1S/C29H26ClF2N3O3/c30-23-3-1-2-20(14-23)18-35-11-8-22-15-24(34-12-9-29(31,32)10-13-34)16-25(26(22)35)27(36)33-17-19-4-6-21(7-5-19)28(37)38/h1-8,11,14-16H,9-10,12-13,17-18H2,(H,33,36)(H,37,38)
InChIKeyCLRPVCXZHDCQCI-UHFFFAOYSA-N
MW537.99 g/mol
LogP6.21
Rot. Bonds7

About 4-[[[1-[(3-chlorophenyl)methyl]-5-(4,4-difluoropiperidin-1-yl)indole-7-carbonyl]amino]methyl]benzoic acid

4-[[[1-[(3-chlorophenyl)methyl]-5-(4,4-difluoropiperidin-1-yl)indole-7-carbonyl]amino]methyl]benzoic acid (PubChem CID 176771103) has the molecular formula C29H26ClF2N3O3 and a molecular weight of 537.99 g/mol. Its IUPAC name is 4-[[[1-[(3-chlorophenyl)methyl]-5-(4,4-difluoropiperidin-1-yl)indole-7-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[1-[(3-chlorophenyl)methyl]-5-(4,4-difluoropiperidin-1-yl)indole-7-carbonyl]amino]methyl]benzoic acid
PubChem CID176771103
Molecular FormulaC29H26ClF2N3O3
Molecular Weight537.99 g/mol
Exact Mass537.16
IUPAC Name4-[[[1-[(3-chlorophenyl)methyl]-5-(4,4-difluoropiperidin-1-yl)indole-7-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2cc(N3CCC(F)(F)CC3)cc3ccn(Cc4cccc(Cl)c4)c23)cc1
InChIInChI=1S/C29H26ClF2N3O3/c30-23-3-1-2-20(14-23)18-35-11-8-22-15-24(34-12-9-29(31,32)10-13-34)16-25(26(22)35)27(36)33-17-19-4-6-21(7-5-19)28(37)38/h1-8,11,14-16H,9-10,12-13,17-18H2,(H,33,36)(H,37,38)
InChIKeyCLRPVCXZHDCQCI-UHFFFAOYSA-N
XLogP6.21
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.99
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

(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
3-[[[(1R)-1-(3-chlorophenyl)ethyl]-(quinoline-3-carbonyl)amino]methyl]benzoic acid
CID 68288092

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-[(3-chlorophenyl)methyl]-5-(4,4-difluoropiperidin-1-yl)indole-7-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[1-[(3-chlorophenyl)methyl]-5-(4,4-difluoropiperidin-1-yl)indole-7-carbonyl]amino]methyl]benzoic acid (CID 176771103) is 4-[[[1-[(3-chlorophenyl)methyl]-5-(4,4-difluoropiperidin-1-yl)indole-7-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[1-[(3-chlorophenyl)methyl]-5-(4,4-difluoropiperidin-1-yl)indole-7-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[1-[(3-chlorophenyl)methyl]-5-(4,4-difluoropiperidin-1-yl)indole-7-carbonyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)c2cc(N3CCC(F)(F)CC3)cc3ccn(Cc4cccc(Cl)c4)c23)cc1.
What is the InChIKey of 4-[[[1-[(3-chlorophenyl)methyl]-5-(4,4-difluoropiperidin-1-yl)indole-7-carbonyl]amino]methyl]benzoic acid?
The InChIKey is CLRPVCXZHDCQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClF2N3O3/c30-23-3-1-2-20(14-23)18-35-11-8-22-15-24(34-12-9-29(31,32)10-13-34)16-25(26(22)35)27(36)33-17-19-4-6-21(7-5-19)28(37)38/h1-8,11,14-16H,9-10,12-13,17-18H2,(H,33,36)(H,37,38).
What are the key properties of 4-[[[1-[(3-chlorophenyl)methyl]-5-(4,4-difluoropiperidin-1-yl)indole-7-carbonyl]amino]methyl]benzoic acid?
4-[[[1-[(3-chlorophenyl)methyl]-5-(4,4-difluoropiperidin-1-yl)indole-7-carbonyl]amino]methyl]benzoic acid has a molecular weight of 537.99 g/mol, XLogP of 6.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-[(3-chlorophenyl)methyl]-5-(4,4-difluoropiperidin-1-yl)indole-7-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 176771103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).