6-[[6-chloro-3-[4-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]pyrazol-5-yl]-1H-indole-2-carbonyl]amino]hexanoic acid

C32H30ClFN4O3 — CID 137093396

IUPAC6-[[6-chloro-3-[4-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]pyrazol-5-yl]-1H-indole-2-carbonyl]amino]hexanoic acid
SMILESCc1ccc(Cn2ncc(-c3ccc(F)cc3)c2-c2c(C(=O)NCCCCCC(=O)O)[nH]c3cc(Cl)ccc23)cc1
InChIInChI=1S/C32H30ClFN4O3/c1-20-6-8-21(9-7-20)19-38-31(26(18-36-38)22-10-13-24(34)14-11-22)29-25-15-12-23(33)17-27(25)37-30(29)32(41)35-16-4-2-3-5-28(39)40/h6-15,17-18,37H,2-5,16,19H2,1H3,(H,35,41)(H,39,40)
InChIKeyUMBPHVDJOAQPGH-UHFFFAOYSA-N
MW573.07 g/mol
LogP7.22
Rot. Bonds11

About 6-[[6-chloro-3-[4-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]pyrazol-5-yl]-1H-indole-2-carbonyl]amino]hexanoic acid

6-[[6-chloro-3-[4-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]pyrazol-5-yl]-1H-indole-2-carbonyl]amino]hexanoic acid (PubChem CID 137093396) has the molecular formula C32H30ClFN4O3 and a molecular weight of 573.07 g/mol. Its IUPAC name is 6-[[6-chloro-3-[4-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]pyrazol-5-yl]-1H-indole-2-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[6-chloro-3-[4-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]pyrazol-5-yl]-1H-indole-2-carbonyl]amino]hexanoic acid
PubChem CID137093396
Molecular FormulaC32H30ClFN4O3
Molecular Weight573.07 g/mol
Exact Mass572.20
IUPAC Name6-[[6-chloro-3-[4-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]pyrazol-5-yl]-1H-indole-2-carbonyl]amino]hexanoic acid
SMILESCc1ccc(Cn2ncc(-c3ccc(F)cc3)c2-c2c(C(=O)NCCCCCC(=O)O)[nH]c3cc(Cl)ccc23)cc1
InChIInChI=1S/C32H30ClFN4O3/c1-20-6-8-21(9-7-20)19-38-31(26(18-36-38)22-10-13-24(34)14-11-22)29-25-15-12-23(33)17-27(25)37-30(29)32(41)35-16-4-2-3-5-28(39)40/h6-15,17-18,37H,2-5,16,19H2,1H3,(H,35,41)(H,39,40)
InChIKeyUMBPHVDJOAQPGH-UHFFFAOYSA-N
XLogP7.22
TPSA100.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.07
LogP ≤ 57.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[6-chloro-3-[4-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]pyrazol-5-yl]-1H-indole-2-carbonyl]amino]hexanoic acid?
The IUPAC name of 6-[[6-chloro-3-[4-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]pyrazol-5-yl]-1H-indole-2-carbonyl]amino]hexanoic acid (CID 137093396) is 6-[[6-chloro-3-[4-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]pyrazol-5-yl]-1H-indole-2-carbonyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[6-chloro-3-[4-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]pyrazol-5-yl]-1H-indole-2-carbonyl]amino]hexanoic acid?
The canonical SMILES for 6-[[6-chloro-3-[4-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]pyrazol-5-yl]-1H-indole-2-carbonyl]amino]hexanoic acid is Cc1ccc(Cn2ncc(-c3ccc(F)cc3)c2-c2c(C(=O)NCCCCCC(=O)O)[nH]c3cc(Cl)ccc23)cc1.
What is the InChIKey of 6-[[6-chloro-3-[4-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]pyrazol-5-yl]-1H-indole-2-carbonyl]amino]hexanoic acid?
The InChIKey is UMBPHVDJOAQPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClFN4O3/c1-20-6-8-21(9-7-20)19-38-31(26(18-36-38)22-10-13-24(34)14-11-22)29-25-15-12-23(33)17-27(25)37-30(29)32(41)35-16-4-2-3-5-28(39)40/h6-15,17-18,37H,2-5,16,19H2,1H3,(H,35,41)(H,39,40).
What are the key properties of 6-[[6-chloro-3-[4-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]pyrazol-5-yl]-1H-indole-2-carbonyl]amino]hexanoic acid?
6-[[6-chloro-3-[4-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]pyrazol-5-yl]-1H-indole-2-carbonyl]amino]hexanoic acid has a molecular weight of 573.07 g/mol, XLogP of 7.22, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-chloro-3-[4-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]pyrazol-5-yl]-1H-indole-2-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 137093396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).