1-[(1S,3S)-3-butyl-1-(2-hydroxy-6-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one

C25H26N2O3 — CID 139446530

IUPAC1-[(1S,3S)-3-butyl-1-(2-hydroxy-6-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one
SMILESC#CC(=O)N1[C@@H](CCCC)Cc2c([nH]c3ccccc23)[C@@H]1c1c(O)cccc1OC
InChIInChI=1S/C25H26N2O3/c1-4-6-10-16-15-18-17-11-7-8-12-19(17)26-24(18)25(27(16)22(29)5-2)23-20(28)13-9-14-21(23)30-3/h2,7-9,11-14,16,25-26,28H,4,6,10,15H2,1,3H3/t16-,25-/m0/s1
InChIKeyJACDYSGVSUDDMX-LMKMVOKYSA-N
MW402.49 g/mol
LogP4.55
Rot. Bonds5

About 1-[(1S,3S)-3-butyl-1-(2-hydroxy-6-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one

1-[(1S,3S)-3-butyl-1-(2-hydroxy-6-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one (PubChem CID 139446530) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is 1-[(1S,3S)-3-butyl-1-(2-hydroxy-6-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one.

Molecular Properties

Compound Name1-[(1S,3S)-3-butyl-1-(2-hydroxy-6-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one
PubChem CID139446530
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Name1-[(1S,3S)-3-butyl-1-(2-hydroxy-6-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one
SMILESC#CC(=O)N1[C@@H](CCCC)Cc2c([nH]c3ccccc23)[C@@H]1c1c(O)cccc1OC
InChIInChI=1S/C25H26N2O3/c1-4-6-10-16-15-18-17-11-7-8-12-19(17)26-24(18)25(27(16)22(29)5-2)23-20(28)13-9-14-21(23)30-3/h2,7-9,11-14,16,25-26,28H,4,6,10,15H2,1,3H3/t16-,25-/m0/s1
InChIKeyJACDYSGVSUDDMX-LMKMVOKYSA-N
XLogP4.55
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(1S,3S)-3-butyl-1-(4-fluorophenyl)-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl]prop-2-yn-1-one
CID 164823282
1-[(1S,3S)-3-propyl-1-[4-(1-tetracyclo[5.2.1.03,8.05,8]decanylamino)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one
CID 164823336
(1S,3S)-2-butyl-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 146036448
methyl (1S,3R)-1-(4-methoxycarbonylphenyl)-2-prop-2-ynoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 139446656
methyl (1R,3R)-1-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 40535432
6-hexyl-2-(2-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 4302701
(1R,3S)-1-butyl-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 40523224
methyl (1R,3S)-2-(2-chloroacetyl)-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 42108598
1-[(1S,3S)-1-[4-(1-adamantylamino)phenyl]-3-butyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-hydroxyethanone
CID 175988743
(1S,3S)-1-(2,3-dimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 1070592
methyl (1R,3S)-1-pentyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 101248580
1-[(5S,7S)-7-(4-aminophenyl)-5-butyl-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-yn-1-one
CID 155138222

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3S)-3-butyl-1-(2-hydroxy-6-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one?
The IUPAC name of 1-[(1S,3S)-3-butyl-1-(2-hydroxy-6-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one (CID 139446530) is 1-[(1S,3S)-3-butyl-1-(2-hydroxy-6-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one.
What is the SMILES notation for 1-[(1S,3S)-3-butyl-1-(2-hydroxy-6-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one?
The canonical SMILES for 1-[(1S,3S)-3-butyl-1-(2-hydroxy-6-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one is C#CC(=O)N1[C@@H](CCCC)Cc2c([nH]c3ccccc23)[C@@H]1c1c(O)cccc1OC.
What is the InChIKey of 1-[(1S,3S)-3-butyl-1-(2-hydroxy-6-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one?
The InChIKey is JACDYSGVSUDDMX-LMKMVOKYSA-N. The full InChI is InChI=1S/C25H26N2O3/c1-4-6-10-16-15-18-17-11-7-8-12-19(17)26-24(18)25(27(16)22(29)5-2)23-20(28)13-9-14-21(23)30-3/h2,7-9,11-14,16,25-26,28H,4,6,10,15H2,1,3H3/t16-,25-/m0/s1.
What are the key properties of 1-[(1S,3S)-3-butyl-1-(2-hydroxy-6-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one?
1-[(1S,3S)-3-butyl-1-(2-hydroxy-6-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one has a molecular weight of 402.49 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3S)-3-butyl-1-(2-hydroxy-6-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one is sourced from PubChem (CID 139446530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).