2-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid

C20H20N4O3 — CID 167927005

IUPAC2-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
SMILESO=C(O)c1ccc2[nH]c3c(c2c1)CN(C(=O)c1n[nH]c2c1CCCC2)CC3
InChIInChI=1S/C20H20N4O3/c25-19(18-12-3-1-2-4-17(12)22-23-18)24-8-7-16-14(10-24)13-9-11(20(26)27)5-6-15(13)21-16/h5-6,9,21H,1-4,7-8,10H2,(H,22,23)(H,26,27)
InChIKeyMSDGPYLOBQPMKA-UHFFFAOYSA-N
MW364.41 g/mol
LogP2.67
Rot. Bonds2

About 2-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid

2-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid (PubChem CID 167927005) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is 2-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid.

Molecular Properties

Compound Name2-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
PubChem CID167927005
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name2-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
SMILESO=C(O)c1ccc2[nH]c3c(c2c1)CN(C(=O)c1n[nH]c2c1CCCC2)CC3
InChIInChI=1S/C20H20N4O3/c25-19(18-12-3-1-2-4-17(12)22-23-18)24-8-7-16-14(10-24)13-9-11(20(26)27)5-6-15(13)21-16/h5-6,9,21H,1-4,7-8,10H2,(H,22,23)(H,26,27)
InChIKeyMSDGPYLOBQPMKA-UHFFFAOYSA-N
XLogP2.67
TPSA102.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dimethylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
CID 113081838
(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone
CID 56889727
2-(furan-2-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
CID 113081820
2-propanoyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
CID 56766556
2-[4-(dimethylsulfamoyl)benzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
CID 75414304
(3-benzyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 46994041
3,4-dihydro-1H-isoquinolin-2-yl(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 7694246
methyl 2-(4-methoxycarbonylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32756389
4-[(3R)-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-3-yl]benzoic acid
CID 97202813
6-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2,5,7,8-tetrahydropyrido[4,3-c]pyridazin-3-one
CID 139007401
4-[(3S)-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-3-yl]benzoic acid
CID 97202812
methyl 2-(6-oxo-1H-pyridazine-3-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32756299

Frequently Asked Questions

What is the IUPAC name of 2-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid?
The IUPAC name of 2-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid (CID 167927005) is 2-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid.
What is the SMILES notation for 2-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid?
The canonical SMILES for 2-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid is O=C(O)c1ccc2[nH]c3c(c2c1)CN(C(=O)c1n[nH]c2c1CCCC2)CC3.
What is the InChIKey of 2-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid?
The InChIKey is MSDGPYLOBQPMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c25-19(18-12-3-1-2-4-17(12)22-23-18)24-8-7-16-14(10-24)13-9-11(20(26)27)5-6-15(13)21-16/h5-6,9,21H,1-4,7-8,10H2,(H,22,23)(H,26,27).
What are the key properties of 2-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid?
2-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid has a molecular weight of 364.41 g/mol, XLogP of 2.67, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid is sourced from PubChem (CID 167927005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).