propan-2-yl (1R,3S)-2-benzhydryl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

C29H30N2O2 — CID 102063245

IUPACpropan-2-yl (1R,3S)-2-benzhydryl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCC(C)OC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](C)N1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H30N2O2/c1-19(2)33-29(32)26-18-24-23-16-10-11-17-25(23)30-27(24)20(3)31(26)28(21-12-6-4-7-13-21)22-14-8-5-9-15-22/h4-17,19-20,26,28,30H,18H2,1-3H3/t20-,26+/m1/s1
InChIKeyFGPWXOLGHOSZCP-IBVKSMDESA-N
MW438.57 g/mol
LogP6.20
Rot. Bonds5

About propan-2-yl (1R,3S)-2-benzhydryl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

propan-2-yl (1R,3S)-2-benzhydryl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (PubChem CID 102063245) has the molecular formula C29H30N2O2 and a molecular weight of 438.57 g/mol. Its IUPAC name is propan-2-yl (1R,3S)-2-benzhydryl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (1R,3S)-2-benzhydryl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
PubChem CID102063245
Molecular FormulaC29H30N2O2
Molecular Weight438.57 g/mol
Exact Mass438.23
IUPAC Namepropan-2-yl (1R,3S)-2-benzhydryl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCC(C)OC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](C)N1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H30N2O2/c1-19(2)33-29(32)26-18-24-23-16-10-11-17-25(23)30-27(24)20(3)31(26)28(21-12-6-4-7-13-21)22-14-8-5-9-15-22/h4-17,19-20,26,28,30H,18H2,1-3H3/t20-,26+/m1/s1
InChIKeyFGPWXOLGHOSZCP-IBVKSMDESA-N
XLogP6.20
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.57
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl (1R,3S)-2-benzhydryl-1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 10994773
methyl 1-methyl-2-oxido-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 141093610
(1S)-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 174981091
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 (1R,3S)-1-(2,2-diphenylethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 102026942
(2R,11S)-9-oxo-N-[(1R)-1-phenylethyl]-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
CID 7094431
methyl (3S)-2-(propan-2-ylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 57395527
methyl (4S,6S,12bR)-2-oxo-4-propan-2-yl-3,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine-6-carboxylate
CID 15011796
2-O-tert-butyl 3-O-methyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2,3-dicarboxylate
CID 74324887
(2S)-2-methoxy-1-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
CID 94200995

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (1R,3S)-2-benzhydryl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of propan-2-yl (1R,3S)-2-benzhydryl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (CID 102063245) is propan-2-yl (1R,3S)-2-benzhydryl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for propan-2-yl (1R,3S)-2-benzhydryl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for propan-2-yl (1R,3S)-2-benzhydryl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is CC(C)OC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](C)N1C(c1ccccc1)c1ccccc1.
What is the InChIKey of propan-2-yl (1R,3S)-2-benzhydryl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The InChIKey is FGPWXOLGHOSZCP-IBVKSMDESA-N. The full InChI is InChI=1S/C29H30N2O2/c1-19(2)33-29(32)26-18-24-23-16-10-11-17-25(23)30-27(24)20(3)31(26)28(21-12-6-4-7-13-21)22-14-8-5-9-15-22/h4-17,19-20,26,28,30H,18H2,1-3H3/t20-,26+/m1/s1.
What are the key properties of propan-2-yl (1R,3S)-2-benzhydryl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
propan-2-yl (1R,3S)-2-benzhydryl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate has a molecular weight of 438.57 g/mol, XLogP of 6.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (1R,3S)-2-benzhydryl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 102063245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).