2-[4-[6-chloro-3-[4-(4-chloro-3,5-dimethylphenyl)butyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]piperazin-1-yl]pyridine-4-carboxylic acid

C37H40Cl2N6O3 — CID 137376335

IUPAC2-[4-[6-chloro-3-[4-(4-chloro-3,5-dimethylphenyl)butyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]piperazin-1-yl]pyridine-4-carboxylic acid
SMILESCc1cc(CCCCc2c(C(=O)N3CCN(c4cc(C(=O)O)ccn4)CC3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIInChI=1S/C37H40Cl2N6O3/c1-21-18-25(19-22(2)33(21)39)8-6-7-9-27-28-10-11-29(38)32(31-23(3)42-43(5)24(31)4)34(28)41-35(27)36(46)45-16-14-44(15-17-45)30-20-26(37(47)48)12-13-40-30/h10-13,18-20,41H,6-9,14-17H2,1-5H3,(H,47,48)
InChIKeyACEPMJZYHAAJHD-UHFFFAOYSA-N
MW687.67 g/mol
LogP7.73
Rot. Bonds9

About 2-[4-[6-chloro-3-[4-(4-chloro-3,5-dimethylphenyl)butyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]piperazin-1-yl]pyridine-4-carboxylic acid

2-[4-[6-chloro-3-[4-(4-chloro-3,5-dimethylphenyl)butyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]piperazin-1-yl]pyridine-4-carboxylic acid (PubChem CID 137376335) has the molecular formula C37H40Cl2N6O3 and a molecular weight of 687.67 g/mol. Its IUPAC name is 2-[4-[6-chloro-3-[4-(4-chloro-3,5-dimethylphenyl)butyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]piperazin-1-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-[6-chloro-3-[4-(4-chloro-3,5-dimethylphenyl)butyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]piperazin-1-yl]pyridine-4-carboxylic acid
PubChem CID137376335
Molecular FormulaC37H40Cl2N6O3
Molecular Weight687.67 g/mol
Exact Mass686.25
IUPAC Name2-[4-[6-chloro-3-[4-(4-chloro-3,5-dimethylphenyl)butyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]piperazin-1-yl]pyridine-4-carboxylic acid
SMILESCc1cc(CCCCc2c(C(=O)N3CCN(c4cc(C(=O)O)ccn4)CC3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIInChI=1S/C37H40Cl2N6O3/c1-21-18-25(19-22(2)33(21)39)8-6-7-9-27-28-10-11-29(38)32(31-23(3)42-43(5)24(31)4)34(28)41-35(27)36(46)45-16-14-44(15-17-45)30-20-26(37(47)48)12-13-40-30/h10-13,18-20,41H,6-9,14-17H2,1-5H3,(H,47,48)
InChIKeyACEPMJZYHAAJHD-UHFFFAOYSA-N
XLogP7.73
TPSA107.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.67
LogP ≤ 57.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-chloro-3-[4-(4-chloro-3,5-dimethylphenyl)butyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]piperazin-1-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[4-[6-chloro-3-[4-(4-chloro-3,5-dimethylphenyl)butyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]piperazin-1-yl]pyridine-4-carboxylic acid (CID 137376335) is 2-[4-[6-chloro-3-[4-(4-chloro-3,5-dimethylphenyl)butyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]piperazin-1-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[4-[6-chloro-3-[4-(4-chloro-3,5-dimethylphenyl)butyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]piperazin-1-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[4-[6-chloro-3-[4-(4-chloro-3,5-dimethylphenyl)butyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]piperazin-1-yl]pyridine-4-carboxylic acid is Cc1cc(CCCCc2c(C(=O)N3CCN(c4cc(C(=O)O)ccn4)CC3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl.
What is the InChIKey of 2-[4-[6-chloro-3-[4-(4-chloro-3,5-dimethylphenyl)butyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]piperazin-1-yl]pyridine-4-carboxylic acid?
The InChIKey is ACEPMJZYHAAJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40Cl2N6O3/c1-21-18-25(19-22(2)33(21)39)8-6-7-9-27-28-10-11-29(38)32(31-23(3)42-43(5)24(31)4)34(28)41-35(27)36(46)45-16-14-44(15-17-45)30-20-26(37(47)48)12-13-40-30/h10-13,18-20,41H,6-9,14-17H2,1-5H3,(H,47,48).
What are the key properties of 2-[4-[6-chloro-3-[4-(4-chloro-3,5-dimethylphenyl)butyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]piperazin-1-yl]pyridine-4-carboxylic acid?
2-[4-[6-chloro-3-[4-(4-chloro-3,5-dimethylphenyl)butyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]piperazin-1-yl]pyridine-4-carboxylic acid has a molecular weight of 687.67 g/mol, XLogP of 7.73, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-chloro-3-[4-(4-chloro-3,5-dimethylphenyl)butyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]piperazin-1-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 137376335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).