2-(1H-indol-3-yl)-1-[2-(4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone

C27H33N5O2 — CID 171675819

IUPAC2-(1H-indol-3-yl)-1-[2-(4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone
SMILESO=C(Cc1c[nH]c2ccccc12)N1CCC2(CCCN(C(=O)C3CCc4nc[nH]c4C3)C2)CC1
InChIInChI=1S/C27H33N5O2/c33-25(15-20-16-28-22-5-2-1-4-21(20)22)31-12-9-27(10-13-31)8-3-11-32(17-27)26(34)19-6-7-23-24(14-19)30-18-29-23/h1-2,4-5,16,18-19,28H,3,6-15,17H2,(H,29,30)
InChIKeyTUHKMVULWLOLRW-UHFFFAOYSA-N
MW459.59 g/mol
LogP3.47
Rot. Bonds3

About 2-(1H-indol-3-yl)-1-[2-(4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone

2-(1H-indol-3-yl)-1-[2-(4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone (PubChem CID 171675819) has the molecular formula C27H33N5O2 and a molecular weight of 459.59 g/mol. Its IUPAC name is 2-(1H-indol-3-yl)-1-[2-(4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone.

Molecular Properties

Compound Name2-(1H-indol-3-yl)-1-[2-(4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone
PubChem CID171675819
Molecular FormulaC27H33N5O2
Molecular Weight459.59 g/mol
Exact Mass459.26
IUPAC Name2-(1H-indol-3-yl)-1-[2-(4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone
SMILESO=C(Cc1c[nH]c2ccccc12)N1CCC2(CCCN(C(=O)C3CCc4nc[nH]c4C3)C2)CC1
InChIInChI=1S/C27H33N5O2/c33-25(15-20-16-28-22-5-2-1-4-21(20)22)31-12-9-27(10-13-31)8-3-11-32(17-27)26(34)19-6-7-23-24(14-19)30-18-29-23/h1-2,4-5,16,18-19,28H,3,6-15,17H2,(H,29,30)
InChIKeyTUHKMVULWLOLRW-UHFFFAOYSA-N
XLogP3.47
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(1H-indol-3-yl)-1-[2-(4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone with MolForge

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Related Compounds

(5S)-N-(1H-indol-3-ylmethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 100661264
1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(1H-indol-3-yl)ethanone
CID 110806405
2-(1H-indol-3-yl)-1-(4-phenyl-4-pyrrolidin-1-ylpiperidin-1-yl)ethanone
CID 110637911
1-[(4S)-4-aminoazepan-1-yl]-2-(1H-indol-3-yl)ethanone
CID 95726890
1-(4-aminoazepan-1-yl)-2-(1H-indol-3-yl)ethanone
CID 56912314
2-(1H-indol-3-yl)-1-(4-methylazepan-1-yl)ethanone
CID 62047169
2-(1H-indol-3-yl)-1-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]ethanone
CID 113003641
(3R)-1-[2-(1H-indol-3-yl)acetyl]piperidine-3-carboxylic acid
CID 40816462
(6R,11R)-11-hydroxy-8-[2-(1H-indol-3-yl)acetyl]-2,8-diazaspiro[5.5]undecan-1-one
CID 163314517
1-[2-(1H-indol-3-yl)acetyl]piperidin-4-one
CID 28753763
1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 75479286
2-(1H-indol-3-yl)-1-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]ethanone
CID 95712165

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-yl)-1-[2-(4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone?
The IUPAC name of 2-(1H-indol-3-yl)-1-[2-(4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone (CID 171675819) is 2-(1H-indol-3-yl)-1-[2-(4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone.
What is the SMILES notation for 2-(1H-indol-3-yl)-1-[2-(4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone?
The canonical SMILES for 2-(1H-indol-3-yl)-1-[2-(4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone is O=C(Cc1c[nH]c2ccccc12)N1CCC2(CCCN(C(=O)C3CCc4nc[nH]c4C3)C2)CC1.
What is the InChIKey of 2-(1H-indol-3-yl)-1-[2-(4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone?
The InChIKey is TUHKMVULWLOLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2/c33-25(15-20-16-28-22-5-2-1-4-21(20)22)31-12-9-27(10-13-31)8-3-11-32(17-27)26(34)19-6-7-23-24(14-19)30-18-29-23/h1-2,4-5,16,18-19,28H,3,6-15,17H2,(H,29,30).
What are the key properties of 2-(1H-indol-3-yl)-1-[2-(4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone?
2-(1H-indol-3-yl)-1-[2-(4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone has a molecular weight of 459.59 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-yl)-1-[2-(4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone is sourced from PubChem (CID 171675819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).