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

C36H38Cl2N6O4 — CID 118394622

IUPAC6-[4-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]piperazin-1-yl]pyridine-3-carboxylic acid
SMILESCc1cc(OCCCc2c(C(=O)N3CCN(c4ccc(C(=O)O)cn4)CC3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIInChI=1S/C36H38Cl2N6O4/c1-20-17-25(18-21(2)32(20)38)48-16-6-7-26-27-9-10-28(37)31(30-22(3)41-42(5)23(30)4)33(27)40-34(26)35(45)44-14-12-43(13-15-44)29-11-8-24(19-39-29)36(46)47/h8-11,17-19,40H,6-7,12-16H2,1-5H3,(H,46,47)
InChIKeyYSYOAZUYFIJENI-UHFFFAOYSA-N
MW689.64 g/mol
LogP7.18
Rot. Bonds9

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

6-[4-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]piperazin-1-yl]pyridine-3-carboxylic acid (PubChem CID 118394622) has the molecular formula C36H38Cl2N6O4 and a molecular weight of 689.64 g/mol. Its IUPAC name is 6-[4-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]piperazin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]piperazin-1-yl]pyridine-3-carboxylic acid
PubChem CID118394622
Molecular FormulaC36H38Cl2N6O4
Molecular Weight689.64 g/mol
Exact Mass688.23
IUPAC Name6-[4-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]piperazin-1-yl]pyridine-3-carboxylic acid
SMILESCc1cc(OCCCc2c(C(=O)N3CCN(c4ccc(C(=O)O)cn4)CC3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIInChI=1S/C36H38Cl2N6O4/c1-20-17-25(18-21(2)32(20)38)48-16-6-7-26-27-9-10-28(37)31(30-22(3)41-42(5)23(30)4)33(27)40-34(26)35(45)44-14-12-43(13-15-44)29-11-8-24(19-39-29)36(46)47/h8-11,17-19,40H,6-7,12-16H2,1-5H3,(H,46,47)
InChIKeyYSYOAZUYFIJENI-UHFFFAOYSA-N
XLogP7.18
TPSA116.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.64
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[4-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]piperazin-1-yl]pyridine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-{8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-4,5-dihydro-1H-[1,4]diazepino[1,2-a]indol-2(3H)-yl}-1-methyl-1H-indole-3-carboxylic acid
CID 118406995
3-((4R)-7-chloro-10-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-4-methyl-1-oxo-6-(1,3,5-trimethyl-1H-pyrazol-4-yl)-3,4-dihydropyrazino(1,2-a)indol-2(1H)-yl)-1-methyl-1H-indole-5-carboxylic acid
CID 134828256
3-({6-Chloro-3-[3-(4-Chloro-3,5-Dimethylphenoxy)propyl]-7-(1,3,5-Trimethyl-1h-Pyrazol-4-Yl)-1h-Indole-2-Carbonyl}amino)benzoic Acid
CID 118394714
US10533010, Example I-174
CID 118394721
US10533010, Example I-154
CID 118394779
2-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]pyridine-4-carboxylic acid
CID 118406835
5-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]pyridine-3-carboxylic acid
CID 118407086
3-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]-1-methylindole-5-carboxylic acid
CID 137631972
3-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]-1-methylindole-7-carboxylic acid
CID 137634986
3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-6-carboxylic acid
CID 141721128
6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[2-(2,3-dihydro-1H-inden-2-ylamino)-4-pyridinyl]sulfonyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide
CID 127031890
US10533010, Example I-155
CID 118394623

Frequently Asked Questions

What is the IUPAC name of 6-[4-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]piperazin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[4-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]piperazin-1-yl]pyridine-3-carboxylic acid (CID 118394622) is 6-[4-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]piperazin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[4-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]piperazin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[4-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]piperazin-1-yl]pyridine-3-carboxylic acid is Cc1cc(OCCCc2c(C(=O)N3CCN(c4ccc(C(=O)O)cn4)CC3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl.
What is the InChIKey of 6-[4-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]piperazin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is YSYOAZUYFIJENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38Cl2N6O4/c1-20-17-25(18-21(2)32(20)38)48-16-6-7-26-27-9-10-28(37)31(30-22(3)41-42(5)23(30)4)33(27)40-34(26)35(45)44-14-12-43(13-15-44)29-11-8-24(19-39-29)36(46)47/h8-11,17-19,40H,6-7,12-16H2,1-5H3,(H,46,47).
What are the key properties of 6-[4-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]piperazin-1-yl]pyridine-3-carboxylic acid?
6-[4-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]piperazin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 689.64 g/mol, XLogP of 7.18, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]piperazin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 118394622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).