2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl-(2-methyl-3H-benzimidazol-5-yl)methanone

C21H21N3O — CID 67223557

IUPAC2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl-(2-methyl-3H-benzimidazol-5-yl)methanone
SMILESCc1nc2ccc(C(=O)N3CCCC4c5ccccc5CC43)cc2[nH]1
InChIInChI=1S/C21H21N3O/c1-13-22-18-9-8-15(11-19(18)23-13)21(25)24-10-4-7-17-16-6-3-2-5-14(16)12-20(17)24/h2-3,5-6,8-9,11,17,20H,4,7,10,12H2,1H3,(H,22,23)
InChIKeySFTDFKZWZIZWFX-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.82
Rot. Bonds1

About 2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl-(2-methyl-3H-benzimidazol-5-yl)methanone

2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl-(2-methyl-3H-benzimidazol-5-yl)methanone (PubChem CID 67223557) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is 2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl-(2-methyl-3H-benzimidazol-5-yl)methanone.

Molecular Properties

Compound Name2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl-(2-methyl-3H-benzimidazol-5-yl)methanone
PubChem CID67223557
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC Name2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl-(2-methyl-3H-benzimidazol-5-yl)methanone
SMILESCc1nc2ccc(C(=O)N3CCCC4c5ccccc5CC43)cc2[nH]1
InChIInChI=1S/C21H21N3O/c1-13-22-18-9-8-15(11-19(18)23-13)21(25)24-10-4-7-17-16-6-3-2-5-14(16)12-20(17)24/h2-3,5-6,8-9,11,17,20H,4,7,10,12H2,1H3,(H,22,23)
InChIKeySFTDFKZWZIZWFX-UHFFFAOYSA-N
XLogP3.82
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl-(2-amino-3H-benzimidazol-5-yl)methanone
CID 67969150
[(4aS,9aR)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(1H-indol-5-yl)methanone
CID 67224579
[(4aS,9aR)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(4-hydroxy-3-methylphenyl)methanone
CID 67223770
2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl-(2-amino-1,3-benzothiazol-6-yl)methanone
CID 76744261
[(4aS,9aR)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(4-chloro-3-hydroxyphenyl)methanone
CID 67969132
[(4aR,9aS)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(4-amino-3-fluorophenyl)methanone
CID 67224118
[(4aS,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone
CID 52933602
(2-methyl-3H-benzimidazol-5-yl)-[(2S)-2-pyridin-2-ylpiperidin-1-yl]methanone
CID 95894350
[(4aR,9aS)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(1,2-dihydroquinoxalin-6-yl)methanone
CID 141297422
[(4aR,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(2H-benzotriazol-5-yl)methanone
CID 67969110
(4aS,9aR)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carboxylic acid
CID 67223016
(2-methyl-3H-benzimidazol-5-yl)-[(2S)-2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 124941822

Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl-(2-methyl-3H-benzimidazol-5-yl)methanone?
The IUPAC name of 2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl-(2-methyl-3H-benzimidazol-5-yl)methanone (CID 67223557) is 2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl-(2-methyl-3H-benzimidazol-5-yl)methanone.
What is the SMILES notation for 2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl-(2-methyl-3H-benzimidazol-5-yl)methanone?
The canonical SMILES for 2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl-(2-methyl-3H-benzimidazol-5-yl)methanone is Cc1nc2ccc(C(=O)N3CCCC4c5ccccc5CC43)cc2[nH]1.
What is the InChIKey of 2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl-(2-methyl-3H-benzimidazol-5-yl)methanone?
The InChIKey is SFTDFKZWZIZWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O/c1-13-22-18-9-8-15(11-19(18)23-13)21(25)24-10-4-7-17-16-6-3-2-5-14(16)12-20(17)24/h2-3,5-6,8-9,11,17,20H,4,7,10,12H2,1H3,(H,22,23).
What are the key properties of 2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl-(2-methyl-3H-benzimidazol-5-yl)methanone?
2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl-(2-methyl-3H-benzimidazol-5-yl)methanone has a molecular weight of 331.42 g/mol, XLogP of 3.82, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl-(2-methyl-3H-benzimidazol-5-yl)methanone is sourced from PubChem (CID 67223557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).