(9aS)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-7-carboxylic acid

C21H19N3O3 — CID 91663514

IUPAC(9aS)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-7-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C[C@H]1C2CCCN1C(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C21H19N3O3/c25-20(12-4-6-17-18(9-12)23-11-22-17)24-7-1-2-16-15-5-3-13(21(26)27)8-14(15)10-19(16)24/h3-6,8-9,11,16,19H,1-2,7,10H2,(H,22,23)(H,26,27)/t16?,19-/m0/s1
InChIKeyDZQZQBDVSLCHJB-CVMIBEPCSA-N
MW361.40 g/mol
LogP3.21
Rot. Bonds2

About (9aS)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-7-carboxylic acid

(9aS)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-7-carboxylic acid (PubChem CID 91663514) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is (9aS)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name(9aS)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-7-carboxylic acid
PubChem CID91663514
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Name(9aS)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-7-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C[C@H]1C2CCCN1C(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C21H19N3O3/c25-20(12-4-6-17-18(9-12)23-11-22-17)24-7-1-2-16-15-5-3-13(21(26)27)8-14(15)10-19(16)24/h3-6,8-9,11,16,19H,1-2,7,10H2,(H,22,23)(H,26,27)/t16?,19-/m0/s1
InChIKeyDZQZQBDVSLCHJB-CVMIBEPCSA-N
XLogP3.21
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (9aS)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-7-carboxylic acid?
The IUPAC name of (9aS)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-7-carboxylic acid (CID 91663514) is (9aS)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-7-carboxylic acid.
What is the SMILES notation for (9aS)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-7-carboxylic acid?
The canonical SMILES for (9aS)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-7-carboxylic acid is O=C(O)c1ccc2c(c1)C[C@H]1C2CCCN1C(=O)c1ccc2nc[nH]c2c1.
What is the InChIKey of (9aS)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-7-carboxylic acid?
The InChIKey is DZQZQBDVSLCHJB-CVMIBEPCSA-N. The full InChI is InChI=1S/C21H19N3O3/c25-20(12-4-6-17-18(9-12)23-11-22-17)24-7-1-2-16-15-5-3-13(21(26)27)8-14(15)10-19(16)24/h3-6,8-9,11,16,19H,1-2,7,10H2,(H,22,23)(H,26,27)/t16?,19-/m0/s1.
What are the key properties of (9aS)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-7-carboxylic acid?
(9aS)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-7-carboxylic acid has a molecular weight of 361.40 g/mol, XLogP of 3.21, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-7-carboxylic acid is sourced from PubChem (CID 91663514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).