[(4aR,9aS)-6-prop-1-ynyl-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(3H-benzimidazol-5-yl)methanone

C23H21N3O — CID 67224244

IUPAC[(4aR,9aS)-6-prop-1-ynyl-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(3H-benzimidazol-5-yl)methanone
SMILESCC#Cc1ccc2c(c1)[C@H]1CCCN(C(=O)c3ccc4nc[nH]c4c3)[C@H]1C2
InChIInChI=1S/C23H21N3O/c1-2-4-15-6-7-16-13-22-18(19(16)11-15)5-3-10-26(22)23(27)17-8-9-20-21(12-17)25-14-24-20/h6-9,11-12,14,18,22H,3,5,10,13H2,1H3,(H,24,25)/t18-,22+/m1/s1
InChIKeyFQLCXOSEBAYHJD-GCJKJVERSA-N
MW355.44 g/mol
LogP3.88
Rot. Bonds1

About [(4aR,9aS)-6-prop-1-ynyl-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(3H-benzimidazol-5-yl)methanone

[(4aR,9aS)-6-prop-1-ynyl-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(3H-benzimidazol-5-yl)methanone (PubChem CID 67224244) has the molecular formula C23H21N3O and a molecular weight of 355.44 g/mol. Its IUPAC name is [(4aR,9aS)-6-prop-1-ynyl-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(3H-benzimidazol-5-yl)methanone.

Molecular Properties

Compound Name[(4aR,9aS)-6-prop-1-ynyl-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(3H-benzimidazol-5-yl)methanone
PubChem CID67224244
Molecular FormulaC23H21N3O
Molecular Weight355.44 g/mol
Exact Mass355.17
IUPAC Name[(4aR,9aS)-6-prop-1-ynyl-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(3H-benzimidazol-5-yl)methanone
SMILESCC#Cc1ccc2c(c1)[C@H]1CCCN(C(=O)c3ccc4nc[nH]c4c3)[C@H]1C2
InChIInChI=1S/C23H21N3O/c1-2-4-15-6-7-16-13-22-18(19(16)11-15)5-3-10-26(22)23(27)17-8-9-20-21(12-17)25-14-24-20/h6-9,11-12,14,18,22H,3,5,10,13H2,1H3,(H,24,25)/t18-,22+/m1/s1
InChIKeyFQLCXOSEBAYHJD-GCJKJVERSA-N
XLogP3.88
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(4aR,9aS)-6-prop-1-ynyl-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(3H-benzimidazol-5-yl)methanone with MolForge

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Related Compounds

1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carbonitrile
CID 67223375
(4aS,9aR)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carbonitrile;hydrochloride
CID 67223418
(4aS,9aR)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carboxylic acid
CID 67223016
1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carboxamide
CID 67224212
(4aR,9aS)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-7-carbonitrile
CID 67987949
3H-benzimidazol-5-yl-(7-hydroxy-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrol-3-yl)methanone
CID 67346152
[(4aR,9aS)-6-(oxan-4-yl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(3H-benzimidazol-5-yl)methanone
CID 67969113
3H-benzimidazol-5-yl-[6-(furan-3-yl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]methanone
CID 67224289
methyl (4aR,9aS)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-7-carboxylate
CID 67223493
N-[(4aR,9aS)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-7-yl]methanesulfonamide
CID 67223326
(4aS)-4-(3H-benzimidazole-5-carbonyl)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-8-carbonitrile
CID 91663492
[(4aS,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone
CID 52933602

Frequently Asked Questions

What is the IUPAC name of [(4aR,9aS)-6-prop-1-ynyl-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(3H-benzimidazol-5-yl)methanone?
The IUPAC name of [(4aR,9aS)-6-prop-1-ynyl-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(3H-benzimidazol-5-yl)methanone (CID 67224244) is [(4aR,9aS)-6-prop-1-ynyl-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(3H-benzimidazol-5-yl)methanone.
What is the SMILES notation for [(4aR,9aS)-6-prop-1-ynyl-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(3H-benzimidazol-5-yl)methanone?
The canonical SMILES for [(4aR,9aS)-6-prop-1-ynyl-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(3H-benzimidazol-5-yl)methanone is CC#Cc1ccc2c(c1)[C@H]1CCCN(C(=O)c3ccc4nc[nH]c4c3)[C@H]1C2.
What is the InChIKey of [(4aR,9aS)-6-prop-1-ynyl-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(3H-benzimidazol-5-yl)methanone?
The InChIKey is FQLCXOSEBAYHJD-GCJKJVERSA-N. The full InChI is InChI=1S/C23H21N3O/c1-2-4-15-6-7-16-13-22-18(19(16)11-15)5-3-10-26(22)23(27)17-8-9-20-21(12-17)25-14-24-20/h6-9,11-12,14,18,22H,3,5,10,13H2,1H3,(H,24,25)/t18-,22+/m1/s1.
What are the key properties of [(4aR,9aS)-6-prop-1-ynyl-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(3H-benzimidazol-5-yl)methanone?
[(4aR,9aS)-6-prop-1-ynyl-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(3H-benzimidazol-5-yl)methanone has a molecular weight of 355.44 g/mol, XLogP of 3.88, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,9aS)-6-prop-1-ynyl-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(3H-benzimidazol-5-yl)methanone is sourced from PubChem (CID 67224244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).