3-[(1R,3S)-1-(3,5-dimethoxyphenyl)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl]pentan-3-ol

C25H32N2O3 — CID 11025930

IUPAC3-[(1R,3S)-1-(3,5-dimethoxyphenyl)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl]pentan-3-ol
SMILESCCC(O)(CC)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cc(OC)cc(OC)c2)N1C
InChIInChI=1S/C25H32N2O3/c1-6-25(28,7-2)22-15-20-19-10-8-9-11-21(19)26-23(20)24(27(22)3)16-12-17(29-4)14-18(13-16)30-5/h8-14,22,24,26,28H,6-7,15H2,1-5H3/t22-,24+/m0/s1
InChIKeyFCSXJDZAZGKUDC-LADGPHEKSA-N
MW408.54 g/mol
LogP4.68
Rot. Bonds6

About 3-[(1R,3S)-1-(3,5-dimethoxyphenyl)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl]pentan-3-ol

3-[(1R,3S)-1-(3,5-dimethoxyphenyl)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl]pentan-3-ol (PubChem CID 11025930) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is 3-[(1R,3S)-1-(3,5-dimethoxyphenyl)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl]pentan-3-ol.

Molecular Properties

Compound Name3-[(1R,3S)-1-(3,5-dimethoxyphenyl)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl]pentan-3-ol
PubChem CID11025930
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Name3-[(1R,3S)-1-(3,5-dimethoxyphenyl)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl]pentan-3-ol
SMILESCCC(O)(CC)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cc(OC)cc(OC)c2)N1C
InChIInChI=1S/C25H32N2O3/c1-6-25(28,7-2)22-15-20-19-10-8-9-11-21(19)26-23(20)24(27(22)3)16-12-17(29-4)14-18(13-16)30-5/h8-14,22,24,26,28H,6-7,15H2,1-5H3/t22-,24+/m0/s1
InChIKeyFCSXJDZAZGKUDC-LADGPHEKSA-N
XLogP4.68
TPSA57.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-dimethoxyphenyl)-2-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 10427131
1-(4-methoxyphenyl)-2-tetradecyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 167142756
(1S,3S)-2-butyl-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 146036448
ethoxy-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanol
CID 145496027
(10R,15S)-13-butyl-10-(3,4,5-trimethoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 30105824
(10S,15S)-13-butyl-10-(3,4,5-trimethoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 30105829
1-(3-methoxy-5-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 4539709
[(1S)-1-(3-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone
CID 92730536
6-butyl-2-(4-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3773253
1-[(1R)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
CID 92730443
(1S,3R)-1-(2-fluoro-4-propoxyphenyl)-2,3-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 145102463
(8R)-6-(3-hydroxypropyl)-2-(3,4,5-trimethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 44714867

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3S)-1-(3,5-dimethoxyphenyl)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl]pentan-3-ol?
The IUPAC name of 3-[(1R,3S)-1-(3,5-dimethoxyphenyl)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl]pentan-3-ol (CID 11025930) is 3-[(1R,3S)-1-(3,5-dimethoxyphenyl)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl]pentan-3-ol.
What is the SMILES notation for 3-[(1R,3S)-1-(3,5-dimethoxyphenyl)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl]pentan-3-ol?
The canonical SMILES for 3-[(1R,3S)-1-(3,5-dimethoxyphenyl)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl]pentan-3-ol is CCC(O)(CC)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cc(OC)cc(OC)c2)N1C.
What is the InChIKey of 3-[(1R,3S)-1-(3,5-dimethoxyphenyl)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl]pentan-3-ol?
The InChIKey is FCSXJDZAZGKUDC-LADGPHEKSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-6-25(28,7-2)22-15-20-19-10-8-9-11-21(19)26-23(20)24(27(22)3)16-12-17(29-4)14-18(13-16)30-5/h8-14,22,24,26,28H,6-7,15H2,1-5H3/t22-,24+/m0/s1.
What are the key properties of 3-[(1R,3S)-1-(3,5-dimethoxyphenyl)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl]pentan-3-ol?
3-[(1R,3S)-1-(3,5-dimethoxyphenyl)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl]pentan-3-ol has a molecular weight of 408.54 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,3S)-1-(3,5-dimethoxyphenyl)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl]pentan-3-ol is sourced from PubChem (CID 11025930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).