(1S)-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid

C18H22N2O4 — CID 174981091

IUPAC(1S)-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
SMILESC[C@H]1c2[nH]c3ccccc3c2CC(C(=O)O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H22N2O4/c1-10-15-12(11-7-5-6-8-13(11)19-15)9-14(16(21)22)20(10)17(23)24-18(2,3)4/h5-8,10,14,19H,9H2,1-4H3,(H,21,22)/t10-,14?/m0/s1
InChIKeyTZUGKAWBTOYXBZ-XLLULAGJSA-N
MW330.38 g/mol
LogP3.48
Rot. Bonds1

About (1S)-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid

(1S)-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 174981091) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is (1S)-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name(1S)-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
PubChem CID174981091
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name(1S)-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
SMILESC[C@H]1c2[nH]c3ccccc3c2CC(C(=O)O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H22N2O4/c1-10-15-12(11-7-5-6-8-13(11)19-15)9-14(16(21)22)20(10)17(23)24-18(2,3)4/h5-8,10,14,19H,9H2,1-4H3,(H,21,22)/t10-,14?/m0/s1
InChIKeyTZUGKAWBTOYXBZ-XLLULAGJSA-N
XLogP3.48
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,3S)-1-(4-hydroxy-3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 53230812
1-(2-acetyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)ethanone
CID 18717677
(1S,3S)-2-acetyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 6968378
methyl 2-(2-chloroacetyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 118884654
methyl 1-methyl-2-oxido-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 141093610
propan-2-yl (1R,3S)-2-benzhydryl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 102063245
2-O-tert-butyl 3-O-methyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2,3-dicarboxylate
CID 74324887
(5R,11bR)-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carboxylic acid
CID 6995638
(1R,3S)-1-butyl-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 40523224
(1S,3S)-2-methylsulfanylcarbothioyl-1-propyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 86741154
tert-butyl 1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 11174482
tert-butyl 4-[(1S,3S)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzoate
CID 177311349

Frequently Asked Questions

What is the IUPAC name of (1S)-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of (1S)-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid (CID 174981091) is (1S)-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for (1S)-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for (1S)-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid is C[C@H]1c2[nH]c3ccccc3c2CC(C(=O)O)N1C(=O)OC(C)(C)C.
What is the InChIKey of (1S)-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is TZUGKAWBTOYXBZ-XLLULAGJSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-10-15-12(11-7-5-6-8-13(11)19-15)9-14(16(21)22)20(10)17(23)24-18(2,3)4/h5-8,10,14,19H,9H2,1-4H3,(H,21,22)/t10-,14?/m0/s1.
What are the key properties of (1S)-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
(1S)-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 330.38 g/mol, XLogP of 3.48, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 174981091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).