(1S,3S)-1-[6-(cyclobutylcarbamoyl)-3-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid

C23H24N4O3 — CID 139431881

IUPAC(1S,3S)-1-[6-(cyclobutylcarbamoyl)-3-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid
SMILESC[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(C(=O)NC3CCC3)nc2)N1C(=O)O
InChIInChI=1S/C23H24N4O3/c1-13-11-17-16-7-2-3-8-18(16)26-20(17)21(27(13)23(29)30)14-9-10-19(24-12-14)22(28)25-15-5-4-6-15/h2-3,7-10,12-13,15,21,26H,4-6,11H2,1H3,(H,25,28)(H,29,30)/t13-,21-/m0/s1
InChIKeyWCACQSNFIIRSQV-ZSEKCTLFSA-N
MW404.47 g/mol
LogP3.86
Rot. Bonds3

About (1S,3S)-1-[6-(cyclobutylcarbamoyl)-3-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid

(1S,3S)-1-[6-(cyclobutylcarbamoyl)-3-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid (PubChem CID 139431881) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is (1S,3S)-1-[6-(cyclobutylcarbamoyl)-3-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid.

Molecular Properties

Compound Name(1S,3S)-1-[6-(cyclobutylcarbamoyl)-3-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid
PubChem CID139431881
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name(1S,3S)-1-[6-(cyclobutylcarbamoyl)-3-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid
SMILESC[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(C(=O)NC3CCC3)nc2)N1C(=O)O
InChIInChI=1S/C23H24N4O3/c1-13-11-17-16-7-2-3-8-18(16)26-20(17)21(27(13)23(29)30)14-9-10-19(24-12-14)22(28)25-15-5-4-6-15/h2-3,7-10,12-13,15,21,26H,4-6,11H2,1H3,(H,25,28)(H,29,30)/t13-,21-/m0/s1
InChIKeyWCACQSNFIIRSQV-ZSEKCTLFSA-N
XLogP3.86
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.86
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

(1S,3S)-1-(6-methoxycarbonyl-3-pyridinyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid
CID 139431835
2-chloro-1-[(3S)-3-methyl-1-(6-morpholin-4-yl-3-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
CID 139446465
2-chloro-1-[(1S,3S)-3-methyl-1-(6-morpholin-4-yl-3-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
CID 139446572
2-chloro-1-[(1S,3S)-3-methyl-1-[4-(oxetan-3-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
CID 139446951
1-[(1S,3S)-3-methyl-1-(4-morpholin-4-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one
CID 139446791
5-[(1R,3R)-2-but-1-en-2-yl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[2-(3-fluoropyrrolidin-1-yl)ethyl]pyridin-2-amine
CID 167072907
2-fluoro-1-[(1S,3S)-3-methyl-1-(4-morpholin-4-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
CID 139446534
methyl (1S,3R)-2-(2-chloroacetyl)-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 139446719
N-cyclohexyl-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 20876900
N-cyclooctyl-4-[(10R,15S)-10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide
CID 95373968
methyl (1R,3S)-1-(4-bromophenyl)-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 71538303
methyl (1R,3R)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1R,3S)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1S,3R)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1S,3S)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 158985801

Frequently Asked Questions

What is the IUPAC name of (1S,3S)-1-[6-(cyclobutylcarbamoyl)-3-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid?
The IUPAC name of (1S,3S)-1-[6-(cyclobutylcarbamoyl)-3-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid (CID 139431881) is (1S,3S)-1-[6-(cyclobutylcarbamoyl)-3-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid.
What is the SMILES notation for (1S,3S)-1-[6-(cyclobutylcarbamoyl)-3-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid?
The canonical SMILES for (1S,3S)-1-[6-(cyclobutylcarbamoyl)-3-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid is C[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(C(=O)NC3CCC3)nc2)N1C(=O)O.
What is the InChIKey of (1S,3S)-1-[6-(cyclobutylcarbamoyl)-3-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid?
The InChIKey is WCACQSNFIIRSQV-ZSEKCTLFSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-13-11-17-16-7-2-3-8-18(16)26-20(17)21(27(13)23(29)30)14-9-10-19(24-12-14)22(28)25-15-5-4-6-15/h2-3,7-10,12-13,15,21,26H,4-6,11H2,1H3,(H,25,28)(H,29,30)/t13-,21-/m0/s1.
What are the key properties of (1S,3S)-1-[6-(cyclobutylcarbamoyl)-3-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid?
(1S,3S)-1-[6-(cyclobutylcarbamoyl)-3-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid has a molecular weight of 404.47 g/mol, XLogP of 3.86, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-1-[6-(cyclobutylcarbamoyl)-3-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid is sourced from PubChem (CID 139431881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).