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

C34H38N2O2 — CID 10994773

IUPACpropan-2-yl (1R,3S)-2-benzhydryl-1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCC(C)OC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](C2CCCCC2)N1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H38N2O2/c1-23(2)38-34(37)30-22-28-27-20-12-13-21-29(27)35-31(28)33(26-18-10-5-11-19-26)36(30)32(24-14-6-3-7-15-24)25-16-8-4-9-17-25/h3-4,6-9,12-17,20-21,23,26,30,32-33,35H,5,10-11,18-19,22H2,1-2H3/t30-,33+/m0/s1
InChIKeyFROHHXCUZNWRHL-BZKUTMRRSA-N
MW506.69 g/mol
LogP7.76
Rot. Bonds6

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

propan-2-yl (1R,3S)-2-benzhydryl-1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (PubChem CID 10994773) has the molecular formula C34H38N2O2 and a molecular weight of 506.69 g/mol. Its IUPAC name is propan-2-yl (1R,3S)-2-benzhydryl-1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (1R,3S)-2-benzhydryl-1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
PubChem CID10994773
Molecular FormulaC34H38N2O2
Molecular Weight506.69 g/mol
Exact Mass506.29
IUPAC Namepropan-2-yl (1R,3S)-2-benzhydryl-1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCC(C)OC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](C2CCCCC2)N1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H38N2O2/c1-23(2)38-34(37)30-22-28-27-20-12-13-21-29(27)35-31(28)33(26-18-10-5-11-19-26)36(30)32(24-14-6-3-7-15-24)25-16-8-4-9-17-25/h3-4,6-9,12-17,20-21,23,26,30,32-33,35H,5,10-11,18-19,22H2,1-2H3/t30-,33+/m0/s1
InChIKeyFROHHXCUZNWRHL-BZKUTMRRSA-N
XLogP7.76
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.69
LogP ≤ 57.76
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-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 102063245
tert-butyl (1S,3R)-3-(1,3-benzothiazol-2-ylcarbamoyl)-1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 10186774
methyl (1R,3S)-1-cyclohexyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 11438373
methyl (1S,3S)-1-cyclopentyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 25171551
methyl 4-(1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-4-oxobutanoate
CID 110666295
methyl 1-methyl-2-oxido-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 141093610
(1R,3R)-1-cyclohexyl-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-4,9-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;4-(4-formylphenyl)benzaldehyde
CID 87887486
methyl (1R,3S)-1-(2,2-diphenylethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 102026942
methyl (3S)-2-(propan-2-ylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 57395527
1-cyclobutyl-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 141010489
1-(1-phenylethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66470556
1-(2-acetyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)ethanone
CID 18717677

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (1R,3S)-2-benzhydryl-1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of propan-2-yl (1R,3S)-2-benzhydryl-1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (CID 10994773) is propan-2-yl (1R,3S)-2-benzhydryl-1-cyclohexyl-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-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for propan-2-yl (1R,3S)-2-benzhydryl-1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is CC(C)OC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](C2CCCCC2)N1C(c1ccccc1)c1ccccc1.
What is the InChIKey of propan-2-yl (1R,3S)-2-benzhydryl-1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The InChIKey is FROHHXCUZNWRHL-BZKUTMRRSA-N. The full InChI is InChI=1S/C34H38N2O2/c1-23(2)38-34(37)30-22-28-27-20-12-13-21-29(27)35-31(28)33(26-18-10-5-11-19-26)36(30)32(24-14-6-3-7-15-24)25-16-8-4-9-17-25/h3-4,6-9,12-17,20-21,23,26,30,32-33,35H,5,10-11,18-19,22H2,1-2H3/t30-,33+/m0/s1.
What are the key properties of propan-2-yl (1R,3S)-2-benzhydryl-1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
propan-2-yl (1R,3S)-2-benzhydryl-1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate has a molecular weight of 506.69 g/mol, XLogP of 7.76, 6 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-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 10994773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).