(5S)-N-(1H-indol-3-ylmethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide

C17H18N4O — CID 100661264

IUPAC(5S)-N-(1H-indol-3-ylmethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
SMILESO=C(NCc1c[nH]c2ccccc12)[C@H]1CCc2nc[nH]c2C1
InChIInChI=1S/C17H18N4O/c22-17(11-5-6-15-16(7-11)21-10-20-15)19-9-12-8-18-14-4-2-1-3-13(12)14/h1-4,8,10-11,18H,5-7,9H2,(H,19,22)(H,20,21)/t11-/m0/s1
InChIKeyNYCRZAIACHXEAE-NSHDSACASA-N
MW294.36 g/mol
LogP2.31
Rot. Bonds3

About (5S)-N-(1H-indol-3-ylmethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide

(5S)-N-(1H-indol-3-ylmethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide (PubChem CID 100661264) has the molecular formula C17H18N4O and a molecular weight of 294.36 g/mol. Its IUPAC name is (5S)-N-(1H-indol-3-ylmethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name(5S)-N-(1H-indol-3-ylmethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
PubChem CID100661264
Molecular FormulaC17H18N4O
Molecular Weight294.36 g/mol
Exact Mass294.15
IUPAC Name(5S)-N-(1H-indol-3-ylmethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
SMILESO=C(NCc1c[nH]c2ccccc12)[C@H]1CCc2nc[nH]c2C1
InChIInChI=1S/C17H18N4O/c22-17(11-5-6-15-16(7-11)21-10-20-15)19-9-12-8-18-14-4-2-1-3-13(12)14/h1-4,8,10-11,18H,5-7,9H2,(H,19,22)(H,20,21)/t11-/m0/s1
InChIKeyNYCRZAIACHXEAE-NSHDSACASA-N
XLogP2.31
TPSA73.57 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(5S)-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 100660418
N-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 90640012
(5S)-N-[[2-(trifluoromethoxy)phenyl]methyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 100661137
N-[(1-ethyl-2-oxo-3-pyridinyl)methyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 138035232
N-(2,3-dihydro-1-benzofuran-7-ylmethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 20738533
N-[(2-ethoxy-3-pyridinyl)methyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 90640228
N-(1,3-benzodioxol-5-ylmethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 91628324
(5R)-N-(2-phenoxyethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 100661224
(5R)-N-(2-acetamidoethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 100662860
(5R)-N-[(2-methoxy-4-pyridinyl)methyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 100662125
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
N-butyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 90639977

Frequently Asked Questions

What is the IUPAC name of (5S)-N-(1H-indol-3-ylmethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide?
The IUPAC name of (5S)-N-(1H-indol-3-ylmethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide (CID 100661264) is (5S)-N-(1H-indol-3-ylmethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for (5S)-N-(1H-indol-3-ylmethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide?
The canonical SMILES for (5S)-N-(1H-indol-3-ylmethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide is O=C(NCc1c[nH]c2ccccc12)[C@H]1CCc2nc[nH]c2C1.
What is the InChIKey of (5S)-N-(1H-indol-3-ylmethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide?
The InChIKey is NYCRZAIACHXEAE-NSHDSACASA-N. The full InChI is InChI=1S/C17H18N4O/c22-17(11-5-6-15-16(7-11)21-10-20-15)19-9-12-8-18-14-4-2-1-3-13(12)14/h1-4,8,10-11,18H,5-7,9H2,(H,19,22)(H,20,21)/t11-/m0/s1.
What are the key properties of (5S)-N-(1H-indol-3-ylmethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide?
(5S)-N-(1H-indol-3-ylmethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide has a molecular weight of 294.36 g/mol, XLogP of 2.31, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-(1H-indol-3-ylmethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 100661264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).