(1R,3S)-1-butyl-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid

C19H24N2O3 — CID 40523224

IUPAC(1R,3S)-1-butyl-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
SMILESCCCC[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)CC
InChIInChI=1S/C19H24N2O3/c1-3-5-10-15-18-13(12-8-6-7-9-14(12)20-18)11-16(19(23)24)21(15)17(22)4-2/h6-9,15-16,20H,3-5,10-11H2,1-2H3,(H,23,24)/t15-,16+/m1/s1
InChIKeySDJCOBKGEXJCFP-CVEARBPZSA-N
MW328.41 g/mol
LogP3.65
Rot. Bonds5

About (1R,3S)-1-butyl-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid

(1R,3S)-1-butyl-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 40523224) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is (1R,3S)-1-butyl-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name(1R,3S)-1-butyl-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
PubChem CID40523224
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Name(1R,3S)-1-butyl-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
SMILESCCCC[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)CC
InChIInChI=1S/C19H24N2O3/c1-3-5-10-15-18-13(12-8-6-7-9-14(12)20-18)11-16(19(23)24)21(15)17(22)4-2/h6-9,15-16,20H,3-5,10-11H2,1-2H3,(H,23,24)/t15-,16+/m1/s1
InChIKeySDJCOBKGEXJCFP-CVEARBPZSA-N
XLogP3.65
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,3S)-2-methylsulfanylcarbothioyl-1-propyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 86741154
(1S)-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 174981091
(1R,3R)-1-(1,3-benzodioxol-5-yl)-2-[2-(dipropylamino)acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 175015002
methyl (1S,3S)-1-butyl-2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 139247434
methyl (1R,3R)-1-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 40535432
(1S,3S)-2-butyl-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 146036448
1-(2-acetyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)ethanone
CID 18717677
(5R,11bR)-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carboxylic acid
CID 6995638
2-benzyl-1-hexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 101495867
1-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
CID 94208009
9H-carbazole;propanoic acid
CID 68841226
methyl 2-(2-chloroacetyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 118884654

Frequently Asked Questions

What is the IUPAC name of (1R,3S)-1-butyl-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of (1R,3S)-1-butyl-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid (CID 40523224) is (1R,3S)-1-butyl-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for (1R,3S)-1-butyl-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for (1R,3S)-1-butyl-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid is CCCC[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)CC.
What is the InChIKey of (1R,3S)-1-butyl-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is SDJCOBKGEXJCFP-CVEARBPZSA-N. The full InChI is InChI=1S/C19H24N2O3/c1-3-5-10-15-18-13(12-8-6-7-9-14(12)20-18)11-16(19(23)24)21(15)17(22)4-2/h6-9,15-16,20H,3-5,10-11H2,1-2H3,(H,23,24)/t15-,16+/m1/s1.
What are the key properties of (1R,3S)-1-butyl-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
(1R,3S)-1-butyl-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 328.41 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-1-butyl-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 40523224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).