2-(1H-indol-3-ylmethyl)-9-(6-methoxy-1H-benzimidazol-2-yl)-2,9-diazaspiro[5.5]undecan-1-one

C26H29N5O2 — CID 67251012

IUPAC2-(1H-indol-3-ylmethyl)-9-(6-methoxy-1H-benzimidazol-2-yl)-2,9-diazaspiro[5.5]undecan-1-one
SMILESCOc1ccc2nc(N3CCC4(CCCN(Cc5c[nH]c6ccccc56)C4=O)CC3)[nH]c2c1
InChIInChI=1S/C26H29N5O2/c1-33-19-7-8-22-23(15-19)29-25(28-22)30-13-10-26(11-14-30)9-4-12-31(24(26)32)17-18-16-27-21-6-3-2-5-20(18)21/h2-3,5-8,15-16,27H,4,9-14,17H2,1H3,(H,28,29)
InChIKeyVWNWGZFSBMMYSN-UHFFFAOYSA-N
MW443.55 g/mol
LogP4.46
Rot. Bonds4

About 2-(1H-indol-3-ylmethyl)-9-(6-methoxy-1H-benzimidazol-2-yl)-2,9-diazaspiro[5.5]undecan-1-one

2-(1H-indol-3-ylmethyl)-9-(6-methoxy-1H-benzimidazol-2-yl)-2,9-diazaspiro[5.5]undecan-1-one (PubChem CID 67251012) has the molecular formula C26H29N5O2 and a molecular weight of 443.55 g/mol. Its IUPAC name is 2-(1H-indol-3-ylmethyl)-9-(6-methoxy-1H-benzimidazol-2-yl)-2,9-diazaspiro[5.5]undecan-1-one.

Molecular Properties

Compound Name2-(1H-indol-3-ylmethyl)-9-(6-methoxy-1H-benzimidazol-2-yl)-2,9-diazaspiro[5.5]undecan-1-one
PubChem CID67251012
Molecular FormulaC26H29N5O2
Molecular Weight443.55 g/mol
Exact Mass443.23
IUPAC Name2-(1H-indol-3-ylmethyl)-9-(6-methoxy-1H-benzimidazol-2-yl)-2,9-diazaspiro[5.5]undecan-1-one
SMILESCOc1ccc2nc(N3CCC4(CCCN(Cc5c[nH]c6ccccc56)C4=O)CC3)[nH]c2c1
InChIInChI=1S/C26H29N5O2/c1-33-19-7-8-22-23(15-19)29-25(28-22)30-13-10-26(11-14-30)9-4-12-31(24(26)32)17-18-16-27-21-6-3-2-5-20(18)21/h2-3,5-8,15-16,27H,4,9-14,17H2,1H3,(H,28,29)
InChIKeyVWNWGZFSBMMYSN-UHFFFAOYSA-N
XLogP4.46
TPSA77.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

AZ-5104
CID 71496460
2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]acetamide
CID 24853793
3-ethyl-1-[6-methoxy-5-(2-methoxypyrimidin-5-yl)-1H-1,3-benzodiazol-2-yl]urea
CID 11624303
2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]acetamide
CID 11700059
4-({2-[(4-tert-butylphenyl)(methyl)amino]-1H-1,3-benzodiazol-5-yl}oxy)-N-methylpyridine-2-carboxamide
CID 21037364
3-ethyl-1-[6-methoxy-5-(pyridin-3-yl)-1H-1,3-benzodiazol-2-yl]urea
CID 21365988
4-({2-[(4-tert-butylphenyl)amino]-1H-1,3-benzodiazol-5-yl}oxy)-N-methylpyridine-2-carboxamide
CID 22040656
4-({2-[(2-tert-butylphenyl)(methyl)amino]-1H-1,3-benzodiazol-5-yl}oxy)-N-methylpyridine-2-carboxamide
CID 22040783
4-({2-[(3-tert-butylphenyl)amino]-1H-1,3-benzodiazol-5-yl}oxy)-N-methylpyridine-2-carboxamide
CID 22041175
4-({2-[(3-tert-butylphenyl)(methyl)amino]-1H-1,3-benzodiazol-5-yl}oxy)-N-methylpyridine-2-carboxamide
CID 22041319
N-methyl-4-[(2-{methyl[3-(pyridin-4-yl)phenyl]amino}-1H-1,3-benzodiazol-5-yl)oxy]pyridine-2-carboxamide
CID 25137960
4-(6-azanyl-2-pyridin-4-yl-purin-9-yl)-~{N}-(3-methoxyphenyl)cyclohexane-1-carboxamide
CID 134214787

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-ylmethyl)-9-(6-methoxy-1H-benzimidazol-2-yl)-2,9-diazaspiro[5.5]undecan-1-one?
The IUPAC name of 2-(1H-indol-3-ylmethyl)-9-(6-methoxy-1H-benzimidazol-2-yl)-2,9-diazaspiro[5.5]undecan-1-one (CID 67251012) is 2-(1H-indol-3-ylmethyl)-9-(6-methoxy-1H-benzimidazol-2-yl)-2,9-diazaspiro[5.5]undecan-1-one.
What is the SMILES notation for 2-(1H-indol-3-ylmethyl)-9-(6-methoxy-1H-benzimidazol-2-yl)-2,9-diazaspiro[5.5]undecan-1-one?
The canonical SMILES for 2-(1H-indol-3-ylmethyl)-9-(6-methoxy-1H-benzimidazol-2-yl)-2,9-diazaspiro[5.5]undecan-1-one is COc1ccc2nc(N3CCC4(CCCN(Cc5c[nH]c6ccccc56)C4=O)CC3)[nH]c2c1.
What is the InChIKey of 2-(1H-indol-3-ylmethyl)-9-(6-methoxy-1H-benzimidazol-2-yl)-2,9-diazaspiro[5.5]undecan-1-one?
The InChIKey is VWNWGZFSBMMYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2/c1-33-19-7-8-22-23(15-19)29-25(28-22)30-13-10-26(11-14-30)9-4-12-31(24(26)32)17-18-16-27-21-6-3-2-5-20(18)21/h2-3,5-8,15-16,27H,4,9-14,17H2,1H3,(H,28,29).
What are the key properties of 2-(1H-indol-3-ylmethyl)-9-(6-methoxy-1H-benzimidazol-2-yl)-2,9-diazaspiro[5.5]undecan-1-one?
2-(1H-indol-3-ylmethyl)-9-(6-methoxy-1H-benzimidazol-2-yl)-2,9-diazaspiro[5.5]undecan-1-one has a molecular weight of 443.55 g/mol, XLogP of 4.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-ylmethyl)-9-(6-methoxy-1H-benzimidazol-2-yl)-2,9-diazaspiro[5.5]undecan-1-one is sourced from PubChem (CID 67251012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).