[6-chloro-3-[4-(4-chloro-3,5-dimethylphenyl)butyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-2-yl]-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]methanone;formic acid

C38H44Cl2N6O3 — CID 145363402

IUPAC[6-chloro-3-[4-(4-chloro-3,5-dimethylphenyl)butyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-2-yl]-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]methanone;formic acid
SMILESCc1ccnc(N2CCN(C(=O)c3[nH]c4c(-c5c(C)nn(C)c5C)c(Cl)ccc4c3CCCCc3cc(C)c(Cl)c(C)c3)CC2)c1.O=CO
InChIInChI=1S/C37H42Cl2N6O.CH2O2/c1-22-13-14-40-31(19-22)44-15-17-45(18-16-44)37(46)36-28(10-8-7-9-27-20-23(2)34(39)24(3)21-27)29-11-12-30(38)33(35(29)41-36)32-25(4)42-43(6)26(32)5;2-1-3/h11-14,19-21,41H,7-10,15-18H2,1-6H3;1H,(H,2,3)
InChIKeyYKFXAJUVNOMJEH-UHFFFAOYSA-N
MW703.72 g/mol
LogP8.04
Rot. Bonds8

About [6-chloro-3-[4-(4-chloro-3,5-dimethylphenyl)butyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-2-yl]-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]methanone;formic acid

[6-chloro-3-[4-(4-chloro-3,5-dimethylphenyl)butyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-2-yl]-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]methanone;formic acid (PubChem CID 145363402) has the molecular formula C38H44Cl2N6O3 and a molecular weight of 703.72 g/mol. Its IUPAC name is [6-chloro-3-[4-(4-chloro-3,5-dimethylphenyl)butyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-2-yl]-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]methanone;formic acid.

Molecular Properties

Compound Name[6-chloro-3-[4-(4-chloro-3,5-dimethylphenyl)butyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-2-yl]-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]methanone;formic acid
PubChem CID145363402
Molecular FormulaC38H44Cl2N6O3
Molecular Weight703.72 g/mol
Exact Mass702.29
IUPAC Name[6-chloro-3-[4-(4-chloro-3,5-dimethylphenyl)butyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-2-yl]-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]methanone;formic acid
SMILESCc1ccnc(N2CCN(C(=O)c3[nH]c4c(-c5c(C)nn(C)c5C)c(Cl)ccc4c3CCCCc3cc(C)c(Cl)c(C)c3)CC2)c1.O=CO
InChIInChI=1S/C37H42Cl2N6O.CH2O2/c1-22-13-14-40-31(19-22)44-15-17-45(18-16-44)37(46)36-28(10-8-7-9-27-20-23(2)34(39)24(3)21-27)29-11-12-30(38)33(35(29)41-36)32-25(4)42-43(6)26(32)5;2-1-3/h11-14,19-21,41H,7-10,15-18H2,1-6H3;1H,(H,2,3)
InChIKeyYKFXAJUVNOMJEH-UHFFFAOYSA-N
XLogP8.04
TPSA107.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.72
LogP ≤ 58.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
5-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]-2-methylpyridine-3-carboxylic acid
CID 118395085
2-[3-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]piperidin-1-yl]-2-oxoacetic acid
CID 118394720
6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbaldehyde;5-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid
CID 145364046
6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[(3S)-1-(2,2-dihydroxyacetyl)pyrrolidin-3-yl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide
CID 144935090
6-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]pyridine-2-carboxylic acid
CID 118394864
3-bromo-5-[[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]methyl]benzoic acid
CID 118394887
methyl 3-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]-5-methylbenzoate
CID 118394947
ethyl 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3,5-dimethyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-indole-2-carboxylate
CID 118394632
methyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]benzoate
CID 140791995
6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxamide
CID 150878058
3-[4-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(pyridin-3-ylmethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbonyl]piperazin-1-yl]benzoic acid
CID 137376172

Frequently Asked Questions

What is the IUPAC name of [6-chloro-3-[4-(4-chloro-3,5-dimethylphenyl)butyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-2-yl]-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]methanone;formic acid?
The IUPAC name of [6-chloro-3-[4-(4-chloro-3,5-dimethylphenyl)butyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-2-yl]-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]methanone;formic acid (CID 145363402) is [6-chloro-3-[4-(4-chloro-3,5-dimethylphenyl)butyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-2-yl]-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]methanone;formic acid.
What is the SMILES notation for [6-chloro-3-[4-(4-chloro-3,5-dimethylphenyl)butyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-2-yl]-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]methanone;formic acid?
The canonical SMILES for [6-chloro-3-[4-(4-chloro-3,5-dimethylphenyl)butyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-2-yl]-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]methanone;formic acid is Cc1ccnc(N2CCN(C(=O)c3[nH]c4c(-c5c(C)nn(C)c5C)c(Cl)ccc4c3CCCCc3cc(C)c(Cl)c(C)c3)CC2)c1.O=CO.
What is the InChIKey of [6-chloro-3-[4-(4-chloro-3,5-dimethylphenyl)butyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-2-yl]-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]methanone;formic acid?
The InChIKey is YKFXAJUVNOMJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42Cl2N6O.CH2O2/c1-22-13-14-40-31(19-22)44-15-17-45(18-16-44)37(46)36-28(10-8-7-9-27-20-23(2)34(39)24(3)21-27)29-11-12-30(38)33(35(29)41-36)32-25(4)42-43(6)26(32)5;2-1-3/h11-14,19-21,41H,7-10,15-18H2,1-6H3;1H,(H,2,3).
What are the key properties of [6-chloro-3-[4-(4-chloro-3,5-dimethylphenyl)butyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-2-yl]-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]methanone;formic acid?
[6-chloro-3-[4-(4-chloro-3,5-dimethylphenyl)butyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-2-yl]-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]methanone;formic acid has a molecular weight of 703.72 g/mol, XLogP of 8.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-3-[4-(4-chloro-3,5-dimethylphenyl)butyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-2-yl]-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]methanone;formic acid is sourced from PubChem (CID 145363402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).