(1S,3S)-1-(2-carboxyethyl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3-dicarboxylic acid

C16H16N2O6 — CID 175670650

IUPAC(1S,3S)-1-(2-carboxyethyl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3-dicarboxylic acid
SMILESO=C(O)CC[C@]1(C(=O)O)N[C@H](C(=O)O)Cc2c1[nH]c1ccccc21
InChIInChI=1S/C16H16N2O6/c19-12(20)5-6-16(15(23)24)13-9(7-11(18-16)14(21)22)8-3-1-2-4-10(8)17-13/h1-4,11,17-18H,5-7H2,(H,19,20)(H,21,22)(H,23,24)/t11-,16-/m0/s1
InChIKeyZSFFNSLTDHOYOC-ZBEGNZNMSA-N
MW332.31 g/mol
LogP0.91
Rot. Bonds5

About (1S,3S)-1-(2-carboxyethyl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3-dicarboxylic acid

(1S,3S)-1-(2-carboxyethyl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3-dicarboxylic acid (PubChem CID 175670650) has the molecular formula C16H16N2O6 and a molecular weight of 332.31 g/mol. Its IUPAC name is (1S,3S)-1-(2-carboxyethyl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3-dicarboxylic acid.

Molecular Properties

Compound Name(1S,3S)-1-(2-carboxyethyl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3-dicarboxylic acid
PubChem CID175670650
Molecular FormulaC16H16N2O6
Molecular Weight332.31 g/mol
Exact Mass332.10
IUPAC Name(1S,3S)-1-(2-carboxyethyl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3-dicarboxylic acid
SMILESO=C(O)CC[C@]1(C(=O)O)N[C@H](C(=O)O)Cc2c1[nH]c1ccccc21
InChIInChI=1S/C16H16N2O6/c19-12(20)5-6-16(15(23)24)13-9(7-11(18-16)14(21)22)8-3-1-2-4-10(8)17-13/h1-4,11,17-18H,5-7H2,(H,19,20)(H,21,22)(H,23,24)/t11-,16-/m0/s1
InChIKeyZSFFNSLTDHOYOC-ZBEGNZNMSA-N
XLogP0.91
TPSA139.72 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 50.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Analyze (1S,3S)-1-(2-carboxyethyl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylic acid
CID 6919140
acetic acid;spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylic acid
CID 44667494
(3S)-1',2'-bis(1H-indol-3-yl)-3',5'-dioxospiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-cyclopentene]-3-carboxylic acid
CID 11203291
(4R,6S)-4-(2-carboxyethyl)-1,5,6,7-tetrahydroimidazo[4,5-c]pyridine-4,6-dicarboxylic acid
CID 14258433
1-(2-oxopropyl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid
CID 171976095
(1S)-1-[[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3-dicarboxylic acid
CID 166038737
1-[[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3-dicarboxylic acid
CID 174216800
1,2,3,6-tetrahydroazepino[4,5-b]indole-2,5-dicarboxylic acid
CID 66768541
acetic acid;methyl (3S)-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclopentane]-3-carboxylate
CID 52993766
ethyl spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclobutane]-3-carboxylate
CID 138114395
(1S,3S)-1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 712336
(1S,3S)-1-benzoyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 40548372

Frequently Asked Questions

What is the IUPAC name of (1S,3S)-1-(2-carboxyethyl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3-dicarboxylic acid?
The IUPAC name of (1S,3S)-1-(2-carboxyethyl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3-dicarboxylic acid (CID 175670650) is (1S,3S)-1-(2-carboxyethyl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3-dicarboxylic acid.
What is the SMILES notation for (1S,3S)-1-(2-carboxyethyl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3-dicarboxylic acid?
The canonical SMILES for (1S,3S)-1-(2-carboxyethyl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3-dicarboxylic acid is O=C(O)CC[C@]1(C(=O)O)N[C@H](C(=O)O)Cc2c1[nH]c1ccccc21.
What is the InChIKey of (1S,3S)-1-(2-carboxyethyl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3-dicarboxylic acid?
The InChIKey is ZSFFNSLTDHOYOC-ZBEGNZNMSA-N. The full InChI is InChI=1S/C16H16N2O6/c19-12(20)5-6-16(15(23)24)13-9(7-11(18-16)14(21)22)8-3-1-2-4-10(8)17-13/h1-4,11,17-18H,5-7H2,(H,19,20)(H,21,22)(H,23,24)/t11-,16-/m0/s1.
What are the key properties of (1S,3S)-1-(2-carboxyethyl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3-dicarboxylic acid?
(1S,3S)-1-(2-carboxyethyl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3-dicarboxylic acid has a molecular weight of 332.31 g/mol, XLogP of 0.91, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-1-(2-carboxyethyl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3-dicarboxylic acid is sourced from PubChem (CID 175670650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).