(2R)-2-[(1S)-9-benzyl-1-propyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-2-phenylethanol

C29H32N2O — CID 57387254

IUPAC(2R)-2-[(1S)-9-benzyl-1-propyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-2-phenylethanol
SMILESCCC[C@H]1c2c(c3ccccc3n2Cc2ccccc2)CCN1[C@@H](CO)c1ccccc1
InChIInChI=1S/C29H32N2O/c1-2-11-27-29-25(18-19-30(27)28(21-32)23-14-7-4-8-15-23)24-16-9-10-17-26(24)31(29)20-22-12-5-3-6-13-22/h3-10,12-17,27-28,32H,2,11,18-21H2,1H3/t27-,28-/m0/s1
InChIKeyPILGCVZPRAEUBW-NSOVKSMOSA-N
MW424.59 g/mol
LogP6.12
Rot. Bonds7

About (2R)-2-[(1S)-9-benzyl-1-propyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-2-phenylethanol

(2R)-2-[(1S)-9-benzyl-1-propyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-2-phenylethanol (PubChem CID 57387254) has the molecular formula C29H32N2O and a molecular weight of 424.59 g/mol. Its IUPAC name is (2R)-2-[(1S)-9-benzyl-1-propyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-2-phenylethanol.

Molecular Properties

Compound Name(2R)-2-[(1S)-9-benzyl-1-propyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-2-phenylethanol
PubChem CID57387254
Molecular FormulaC29H32N2O
Molecular Weight424.59 g/mol
Exact Mass424.25
IUPAC Name(2R)-2-[(1S)-9-benzyl-1-propyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-2-phenylethanol
SMILESCCC[C@H]1c2c(c3ccccc3n2Cc2ccccc2)CCN1[C@@H](CO)c1ccccc1
InChIInChI=1S/C29H32N2O/c1-2-11-27-29-25(18-19-30(27)28(21-32)23-14-7-4-8-15-23)24-16-9-10-17-26(24)31(29)20-22-12-5-3-6-13-22/h3-10,12-17,27-28,32H,2,11,18-21H2,1H3/t27-,28-/m0/s1
InChIKeyPILGCVZPRAEUBW-NSOVKSMOSA-N
XLogP6.12
TPSA28.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.59
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R)-2-[(1S)-9-benzyl-1-propyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-2-phenylethanol with MolForge

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Launch Full Analysis

Related Compounds

methyl 9-benzyl-1-[2-(trimethylsilylmethyl)prop-2-enyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate
CID 42604682
9-benzyl-1-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole
CID 91115191
(2S)-2-phenyl-2-[(2S)-2-propylpiperidin-1-yl]ethanol
CID 10490739
methyl 2-[(2R,3R,12bR)-12-benzyl-3-ethyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]acetate
CID 10916726
(1S,11bR)-11-benzyl-1,2,3,5,6,11b-hexahydroindolizino[8,7-b]indole-1-carbonitrile
CID 10806131
2-(3,6-dibenzyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-5-yl)acetaldehyde
CID 91136598
(9-benzyl-1,2,3,4-tetrahydrocarbazol-1-yl) acetate
CID 67866847
diethyl 2-(9-benzyl-1,2,3,4-tetrahydrocarbazol-2-yl)propanedioate
CID 54473969
(2R)-2-[(2S)-2-pentylpiperidin-1-yl]-2-phenylethanol
CID 10636143
1-(5-benzyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2,2-dimethylpropan-1-one
CID 42883294
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S)-9-benzyl-1-propan-2-yl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate
CID 11295982
(2R)-5-benzyl-2-methyl-2-propan-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium
CID 1426513

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S)-9-benzyl-1-propyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-2-phenylethanol?
The IUPAC name of (2R)-2-[(1S)-9-benzyl-1-propyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-2-phenylethanol (CID 57387254) is (2R)-2-[(1S)-9-benzyl-1-propyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-2-phenylethanol.
What is the SMILES notation for (2R)-2-[(1S)-9-benzyl-1-propyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-2-phenylethanol?
The canonical SMILES for (2R)-2-[(1S)-9-benzyl-1-propyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-2-phenylethanol is CCC[C@H]1c2c(c3ccccc3n2Cc2ccccc2)CCN1[C@@H](CO)c1ccccc1.
What is the InChIKey of (2R)-2-[(1S)-9-benzyl-1-propyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-2-phenylethanol?
The InChIKey is PILGCVZPRAEUBW-NSOVKSMOSA-N. The full InChI is InChI=1S/C29H32N2O/c1-2-11-27-29-25(18-19-30(27)28(21-32)23-14-7-4-8-15-23)24-16-9-10-17-26(24)31(29)20-22-12-5-3-6-13-22/h3-10,12-17,27-28,32H,2,11,18-21H2,1H3/t27-,28-/m0/s1.
What are the key properties of (2R)-2-[(1S)-9-benzyl-1-propyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-2-phenylethanol?
(2R)-2-[(1S)-9-benzyl-1-propyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-2-phenylethanol has a molecular weight of 424.59 g/mol, XLogP of 6.12, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S)-9-benzyl-1-propyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-2-phenylethanol is sourced from PubChem (CID 57387254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).