5-[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-3-carboxylic acid

C37H40Cl2N6O3 — CID 137376236

IUPAC5-[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-3-carboxylic acid
SMILESCc1cc(CCCCc2c(C(=O)N3CCN(c4cncc(C(=O)O)c4)CC3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIInChI=1S/C37H40Cl2N6O3/c1-21-16-25(17-22(2)33(21)39)8-6-7-9-28-29-10-11-30(38)32(31-23(3)42-43(5)24(31)4)34(29)41-35(28)36(46)45-14-12-44(13-15-45)27-18-26(37(47)48)19-40-20-27/h10-11,16-20,41H,6-9,12-15H2,1-5H3,(H,47,48)
InChIKeyGAZGCISESUFNRQ-UHFFFAOYSA-N
MW687.67 g/mol
LogP7.73
Rot. Bonds9

About 5-[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-3-carboxylic acid

5-[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-3-carboxylic acid (PubChem CID 137376236) has the molecular formula C37H40Cl2N6O3 and a molecular weight of 687.67 g/mol. Its IUPAC name is 5-[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-3-carboxylic acid.

Molecular Properties

Compound Name5-[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-3-carboxylic acid
PubChem CID137376236
Molecular FormulaC37H40Cl2N6O3
Molecular Weight687.67 g/mol
Exact Mass686.25
IUPAC Name5-[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-3-carboxylic acid
SMILESCc1cc(CCCCc2c(C(=O)N3CCN(c4cncc(C(=O)O)c4)CC3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIInChI=1S/C37H40Cl2N6O3/c1-21-16-25(17-22(2)33(21)39)8-6-7-9-28-29-10-11-30(38)32(31-23(3)42-43(5)24(31)4)34(29)41-35(28)36(46)45-14-12-44(13-15-45)27-18-26(37(47)48)19-40-20-27/h10-11,16-20,41H,6-9,12-15H2,1-5H3,(H,47,48)
InChIKeyGAZGCISESUFNRQ-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 5-[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-3-carboxylic acid?
The IUPAC name of 5-[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-3-carboxylic acid (CID 137376236) is 5-[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-3-carboxylic acid.
What is the SMILES notation for 5-[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-3-carboxylic acid?
The canonical SMILES for 5-[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-3-carboxylic acid is Cc1cc(CCCCc2c(C(=O)N3CCN(c4cncc(C(=O)O)c4)CC3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl.
What is the InChIKey of 5-[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-3-carboxylic acid?
The InChIKey is GAZGCISESUFNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40Cl2N6O3/c1-21-16-25(17-22(2)33(21)39)8-6-7-9-28-29-10-11-30(38)32(31-23(3)42-43(5)24(31)4)34(29)41-35(28)36(46)45-14-12-44(13-15-45)27-18-26(37(47)48)19-40-20-27/h10-11,16-20,41H,6-9,12-15H2,1-5H3,(H,47,48).
What are the key properties of 5-[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-3-carboxylic acid?
5-[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-3-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 5-[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-3-carboxylic acid is sourced from PubChem (CID 137376236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).