(2R)-1-[(1R,3S)-1-(3,4-dimethoxyphenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenoxypropan-2-ol

C29H32N2O4 — CID 6346045

IUPAC(2R)-1-[(1R,3S)-1-(3,4-dimethoxyphenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenoxypropan-2-ol
SMILESCOc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H](C)N2C[C@@H](O)COc2ccccc2)cc1OC
InChIInChI=1S/C29H32N2O4/c1-19-15-24-23-11-7-8-12-25(23)30-28(24)29(20-13-14-26(33-2)27(16-20)34-3)31(19)17-21(32)18-35-22-9-5-4-6-10-22/h4-14,16,19,21,29-30,32H,15,17-18H2,1-3H3/t19-,21+,29+/m0/s1
InChIKeyDDIKBTWEGPODRH-XPXNCJDLSA-N
MW472.59 g/mol
LogP4.96
Rot. Bonds8

About (2R)-1-[(1R,3S)-1-(3,4-dimethoxyphenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenoxypropan-2-ol

(2R)-1-[(1R,3S)-1-(3,4-dimethoxyphenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenoxypropan-2-ol (PubChem CID 6346045) has the molecular formula C29H32N2O4 and a molecular weight of 472.59 g/mol. Its IUPAC name is (2R)-1-[(1R,3S)-1-(3,4-dimethoxyphenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[(1R,3S)-1-(3,4-dimethoxyphenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenoxypropan-2-ol
PubChem CID6346045
Molecular FormulaC29H32N2O4
Molecular Weight472.59 g/mol
Exact Mass472.24
IUPAC Name(2R)-1-[(1R,3S)-1-(3,4-dimethoxyphenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenoxypropan-2-ol
SMILESCOc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H](C)N2C[C@@H](O)COc2ccccc2)cc1OC
InChIInChI=1S/C29H32N2O4/c1-19-15-24-23-11-7-8-12-25(23)30-28(24)29(20-13-14-26(33-2)27(16-20)34-3)31(19)17-21(32)18-35-22-9-5-4-6-10-22/h4-14,16,19,21,29-30,32H,15,17-18H2,1-3H3/t19-,21+,29+/m0/s1
InChIKeyDDIKBTWEGPODRH-XPXNCJDLSA-N
XLogP4.96
TPSA66.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-1-[(1R,3S)-1-(3,4-dimethoxyphenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenoxypropan-2-ol with MolForge

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Related Compounds

1-[1-(3,4-dimethoxyphenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(methylamino)propan-2-ol
CID 3066743
methyl 2-acetyl-1-(3,4-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 3472337
(10S,15R)-13-butyl-10-(3,4-dimethoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 31196457
2-(3,4-dimethoxyphenyl)-6-(3-hydroxypropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3803014
(1S,3S)-2-butyl-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 146036448
2-(3,4-dimethoxyphenyl)-6-[(4-methoxyphenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3662327
2-butyl-1-(3,4-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 10451427
1-(3-bromo-2-fluoro-6-methoxyphenyl)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 155032503
(1R,3R)-1-(2-chloro-5-methoxy-4-pyridinyl)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 135277128
(E)-3-[4-[(1R,3R)-2-[(2S)-3-fluoro-2-methylpropyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
CID 86342651
(2S)-1-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-3-(4-phenoxyphenoxy)propan-2-ol
CID 51933554
(8R)-2-(3,4-dimethoxyphenyl)-6-(2-morpholin-4-ylethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 155901708

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(1R,3S)-1-(3,4-dimethoxyphenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenoxypropan-2-ol?
The IUPAC name of (2R)-1-[(1R,3S)-1-(3,4-dimethoxyphenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenoxypropan-2-ol (CID 6346045) is (2R)-1-[(1R,3S)-1-(3,4-dimethoxyphenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenoxypropan-2-ol.
What is the SMILES notation for (2R)-1-[(1R,3S)-1-(3,4-dimethoxyphenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenoxypropan-2-ol?
The canonical SMILES for (2R)-1-[(1R,3S)-1-(3,4-dimethoxyphenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenoxypropan-2-ol is COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H](C)N2C[C@@H](O)COc2ccccc2)cc1OC.
What is the InChIKey of (2R)-1-[(1R,3S)-1-(3,4-dimethoxyphenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenoxypropan-2-ol?
The InChIKey is DDIKBTWEGPODRH-XPXNCJDLSA-N. The full InChI is InChI=1S/C29H32N2O4/c1-19-15-24-23-11-7-8-12-25(23)30-28(24)29(20-13-14-26(33-2)27(16-20)34-3)31(19)17-21(32)18-35-22-9-5-4-6-10-22/h4-14,16,19,21,29-30,32H,15,17-18H2,1-3H3/t19-,21+,29+/m0/s1.
What are the key properties of (2R)-1-[(1R,3S)-1-(3,4-dimethoxyphenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenoxypropan-2-ol?
(2R)-1-[(1R,3S)-1-(3,4-dimethoxyphenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenoxypropan-2-ol has a molecular weight of 472.59 g/mol, XLogP of 4.96, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(1R,3S)-1-(3,4-dimethoxyphenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenoxypropan-2-ol is sourced from PubChem (CID 6346045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).