(9aS)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carboxylic acid

C21H19N3O3 — CID 91663513

IUPAC(9aS)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C1CCCN(C(=O)c3ccc4nc[nH]c4c3)[C@H]1C2
InChIInChI=1S/C21H19N3O3/c25-20(13-5-6-17-18(9-13)23-11-22-17)24-7-1-2-15-16-8-14(21(26)27)4-3-12(16)10-19(15)24/h3-6,8-9,11,15,19H,1-2,7,10H2,(H,22,23)(H,26,27)/t15?,19-/m0/s1
InChIKeyVYOVVIHUSBRLIU-FUBQLUNQSA-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-6-carboxylic acid

(9aS)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carboxylic acid (PubChem CID 91663513) 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-6-carboxylic acid.

Molecular Properties

Compound Name(9aS)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carboxylic acid
PubChem CID91663513
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-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C1CCCN(C(=O)c3ccc4nc[nH]c4c3)[C@H]1C2
InChIInChI=1S/C21H19N3O3/c25-20(13-5-6-17-18(9-13)23-11-22-17)24-7-1-2-15-16-8-14(21(26)27)4-3-12(16)10-19(15)24/h3-6,8-9,11,15,19H,1-2,7,10H2,(H,22,23)(H,26,27)/t15?,19-/m0/s1
InChIKeyVYOVVIHUSBRLIU-FUBQLUNQSA-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-6-carboxylic acid?
The IUPAC name of (9aS)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carboxylic acid (CID 91663513) is (9aS)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-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-6-carboxylic acid?
The canonical SMILES for (9aS)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carboxylic acid is O=C(O)c1ccc2c(c1)C1CCCN(C(=O)c3ccc4nc[nH]c4c3)[C@H]1C2.
What is the InChIKey of (9aS)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carboxylic acid?
The InChIKey is VYOVVIHUSBRLIU-FUBQLUNQSA-N. The full InChI is InChI=1S/C21H19N3O3/c25-20(13-5-6-17-18(9-13)23-11-22-17)24-7-1-2-15-16-8-14(21(26)27)4-3-12(16)10-19(15)24/h3-6,8-9,11,15,19H,1-2,7,10H2,(H,22,23)(H,26,27)/t15?,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-6-carboxylic acid?
(9aS)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-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-6-carboxylic acid is sourced from PubChem (CID 91663513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).