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

C20H19N3O4 — CID 139431835

IUPAC(1S,3S)-1-(6-methoxycarbonyl-3-pyridinyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid
SMILESCOC(=O)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H](C)N2C(=O)O)cn1
InChIInChI=1S/C20H19N3O4/c1-11-9-14-13-5-3-4-6-15(13)22-17(14)18(23(11)20(25)26)12-7-8-16(21-10-12)19(24)27-2/h3-8,10-11,18,22H,9H2,1-2H3,(H,25,26)/t11-,18-/m0/s1
InChIKeyJNMWSWYUCUBEFQ-VOJFVSQTSA-N
MW365.39 g/mol
LogP3.36
Rot. Bonds2

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

(1S,3S)-1-(6-methoxycarbonyl-3-pyridinyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid (PubChem CID 139431835) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is (1S,3S)-1-(6-methoxycarbonyl-3-pyridinyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid.

Molecular Properties

Compound Name(1S,3S)-1-(6-methoxycarbonyl-3-pyridinyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid
PubChem CID139431835
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name(1S,3S)-1-(6-methoxycarbonyl-3-pyridinyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid
SMILESCOC(=O)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H](C)N2C(=O)O)cn1
InChIInChI=1S/C20H19N3O4/c1-11-9-14-13-5-3-4-6-15(13)22-17(14)18(23(11)20(25)26)12-7-8-16(21-10-12)19(24)27-2/h3-8,10-11,18,22H,9H2,1-2H3,(H,25,26)/t11-,18-/m0/s1
InChIKeyJNMWSWYUCUBEFQ-VOJFVSQTSA-N
XLogP3.36
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,3S)-1-[6-(cyclobutylcarbamoyl)-3-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid
CID 139431881
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
(1S,3S)-1-(4-methoxycarbonylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 6996466
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
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
methyl (1S,3R)-1-(4-methoxycarbonylphenyl)-2-prop-2-ynoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 139446656
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
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
methyl 2-acetyl-1-(3,4-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 3472337
methyl (1R,3S)-1-(4-bromophenyl)-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 71538303
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

Frequently Asked Questions

What is the IUPAC name of (1S,3S)-1-(6-methoxycarbonyl-3-pyridinyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid?
The IUPAC name of (1S,3S)-1-(6-methoxycarbonyl-3-pyridinyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid (CID 139431835) is (1S,3S)-1-(6-methoxycarbonyl-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-methoxycarbonyl-3-pyridinyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid?
The canonical SMILES for (1S,3S)-1-(6-methoxycarbonyl-3-pyridinyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid is COC(=O)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H](C)N2C(=O)O)cn1.
What is the InChIKey of (1S,3S)-1-(6-methoxycarbonyl-3-pyridinyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid?
The InChIKey is JNMWSWYUCUBEFQ-VOJFVSQTSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-11-9-14-13-5-3-4-6-15(13)22-17(14)18(23(11)20(25)26)12-7-8-16(21-10-12)19(24)27-2/h3-8,10-11,18,22H,9H2,1-2H3,(H,25,26)/t11-,18-/m0/s1.
What are the key properties of (1S,3S)-1-(6-methoxycarbonyl-3-pyridinyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid?
(1S,3S)-1-(6-methoxycarbonyl-3-pyridinyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid has a molecular weight of 365.39 g/mol, XLogP of 3.36, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-1-(6-methoxycarbonyl-3-pyridinyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid is sourced from PubChem (CID 139431835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).