CID 71761283

C34H33BrN6NaO3 — CID 71761283

IUPAC—
SMILESCn1c(C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Br)cn5)n(C)c4c3)CCC2)nc2ccc(/C=C/C(=O)O)cc21.[Na]
InChIInChI=1S/C34H33BrN6O3.Na/c1-40-26-17-22(10-11-24(26)29(21-6-3-4-7-21)30(40)31-36-18-23(35)19-37-31)32(44)39-34(14-5-15-34)33-38-25-12-8-20(9-13-28(42)43)16-27(25)41(33)2;/h8-13,16-19,21H,3-7,14-15H2,1-2H3,(H,39,44)(H,42,43);/b13-9+;
InChIKeyOHAQXFVKVXWFPE-KJEVSKRMSA-N
MW676.57 g/mol
LogP6.47
Rot. Bonds7

About CID 71761283

CID 71761283 (PubChem CID 71761283) has the molecular formula C34H33BrN6NaO3 and a molecular weight of 676.57 g/mol.

Molecular Properties

Compound NameCID 71761283
PubChem CID71761283
Molecular FormulaC34H33BrN6NaO3
Molecular Weight676.57 g/mol
Exact Mass675.17
IUPAC Name—
SMILESCn1c(C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Br)cn5)n(C)c4c3)CCC2)nc2ccc(/C=C/C(=O)O)cc21.[Na]
InChIInChI=1S/C34H33BrN6O3.Na/c1-40-26-17-22(10-11-24(26)29(21-6-3-4-7-21)30(40)31-36-18-23(35)19-37-31)32(44)39-34(14-5-15-34)33-38-25-12-8-20(9-13-28(42)43)16-27(25)41(33)2;/h8-13,16-19,21H,3-7,14-15H2,1-2H3,(H,39,44)(H,42,43);/b13-9+;
InChIKeyOHAQXFVKVXWFPE-KJEVSKRMSA-N
XLogP6.47
TPSA114.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.57
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methyl-N-[1-[1-methyl-6-(2-methylpyrimidin-5-yl)benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide
CID 70795401
2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methyl-N-[1-[1-methyl-6-(2-methylpyrimidin-5-yl)benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide
CID 70795398
3-cyclopentyl-1-methyl-N-[1-[1-methyl-5-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(1,3-thiazol-2-yl)indole-6-carboxamide
CID 88976468
(E)-3-[2-[1-[[2-(6-amino-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclopent-3-en-1-yl]-1-methylbenzimidazol-5-yl]prop-2-enoic acid
CID 58111269
3-cyclopentyl-N-[1-[5-ethyl-1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(furan-3-yl)-1-methylindole-6-carboxamide
CID 88976455
1-[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindol-6-yl]-2-[1-(6-ethenyl-1-methylbenzimidazol-2-yl)cyclobutyl]ethanone;carbon dioxide;oxolan-2-ylmethanol
CID 158015535
1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-5-carboxamide
CID 88976438
(E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-quinolin-6-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 71462831
2-(3-aminophenyl)-3-cyclopentyl-1-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide;2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide;(2E)-2-[[2-[1-[[3-cyclohexyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]methylidene]butanoic acid;3-cyclopentyl-2-(furan-3-yl)-N-[1-[6-[(1E)-3-hydroxy-2-methylbuta-1,3-dienyl]-1-methylbenzimidazol-2-yl]cyclobutyl]-1-methylindole-6-carboxamide;3-cyclopentyl-2-(2-methoxy-3-pyridinyl)-1-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide;3-cyclopentyl-1-methyl-N-[1-[1-methyl-5-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-pyridin-2-ylindole-6-carboxamide;3-cyclopentyl-1-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-pyridin-2-ylindole-6-carboxamide;methane
CID 160986338
(E)-3-[2-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-4-ethoxypyrimidin-5-yl]prop-2-enoic acid
CID 118728146
3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-N-[1-[6-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]-1-methylbenzimidazol-2-yl]cyclobutyl]-1-methylindole-6-carboxamide
CID 58111291
(E)-3-[6-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid
CID 118731201

Frequently Asked Questions

What is the IUPAC name of CID 71761283?
The IUPAC name of CID 71761283 (CID 71761283) is not available.
What is the SMILES notation for CID 71761283?
The canonical SMILES for CID 71761283 is Cn1c(C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Br)cn5)n(C)c4c3)CCC2)nc2ccc(/C=C/C(=O)O)cc21.[Na].
What is the InChIKey of CID 71761283?
The InChIKey is OHAQXFVKVXWFPE-KJEVSKRMSA-N. The full InChI is InChI=1S/C34H33BrN6O3.Na/c1-40-26-17-22(10-11-24(26)29(21-6-3-4-7-21)30(40)31-36-18-23(35)19-37-31)32(44)39-34(14-5-15-34)33-38-25-12-8-20(9-13-28(42)43)16-27(25)41(33)2;/h8-13,16-19,21H,3-7,14-15H2,1-2H3,(H,39,44)(H,42,43);/b13-9+;.
What are the key properties of CID 71761283?
CID 71761283 has a molecular weight of 676.57 g/mol, XLogP of 6.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71761283 is sourced from PubChem (CID 71761283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).