4-[1-(2,2-dimethoxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-2-one

C19H26N2O3 — CID 23239772

IUPAC4-[1-(2,2-dimethoxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-2-one
SMILESCOC(CC1c2[nH]c3ccccc3c2CCN1CCC(C)=O)OC
InChIInChI=1S/C19H26N2O3/c1-13(22)8-10-21-11-9-15-14-6-4-5-7-16(14)20-19(15)17(21)12-18(23-2)24-3/h4-7,17-18,20H,8-12H2,1-3H3
InChIKeyGOLHDOYLISLRDV-UHFFFAOYSA-N
MW330.43 g/mol
LogP3.06
Rot. Bonds7

About 4-[1-(2,2-dimethoxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-2-one

4-[1-(2,2-dimethoxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-2-one (PubChem CID 23239772) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is 4-[1-(2,2-dimethoxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-2-one.

Molecular Properties

Compound Name4-[1-(2,2-dimethoxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-2-one
PubChem CID23239772
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name4-[1-(2,2-dimethoxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-2-one
SMILESCOC(CC1c2[nH]c3ccccc3c2CCN1CCC(C)=O)OC
InChIInChI=1S/C19H26N2O3/c1-13(22)8-10-21-11-9-15-14-6-4-5-7-16(14)20-19(15)17(21)12-18(23-2)24-3/h4-7,17-18,20H,8-12H2,1-3H3
InChIKeyGOLHDOYLISLRDV-UHFFFAOYSA-N
XLogP3.06
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[1-(2,2-dimethoxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-[1-(2-methoxy-2-oxoethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoate
CID 14683692
[5-[[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]furan-2-yl]methanol
CID 45231861
methyl (1S)-1-(3-methoxy-3-oxopropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 102517695
methyl 1-(cyanomethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 10084434
(1S,3S)-2-benzyl-1-(2,2-dimethoxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide
CID 15674755
(E)-6-[(1R)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-methylidenehex-2-enoic acid
CID 155062452
3-(2-acetyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)propanoate
CID 172929289
1-[4-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]piperidin-1-yl]ethanone
CID 126459931
2-(2-benzyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)acetic acid
CID 68562428
(3-methylfuran-2-yl)-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 45170148
(2S)-2-methoxy-1-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
CID 94200995
3-methyl-N-[2-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]butanamide
CID 145281630

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,2-dimethoxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-2-one?
The IUPAC name of 4-[1-(2,2-dimethoxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-2-one (CID 23239772) is 4-[1-(2,2-dimethoxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-2-one.
What is the SMILES notation for 4-[1-(2,2-dimethoxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-2-one?
The canonical SMILES for 4-[1-(2,2-dimethoxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-2-one is COC(CC1c2[nH]c3ccccc3c2CCN1CCC(C)=O)OC.
What is the InChIKey of 4-[1-(2,2-dimethoxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-2-one?
The InChIKey is GOLHDOYLISLRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-13(22)8-10-21-11-9-15-14-6-4-5-7-16(14)20-19(15)17(21)12-18(23-2)24-3/h4-7,17-18,20H,8-12H2,1-3H3.
What are the key properties of 4-[1-(2,2-dimethoxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-2-one?
4-[1-(2,2-dimethoxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-2-one has a molecular weight of 330.43 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,2-dimethoxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-2-one is sourced from PubChem (CID 23239772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).