2-chloro-1-[(1S,3S)-3-methyl-1-[4-(oxetan-3-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone

C23H23ClN2O2 — CID 139446951

IUPAC2-chloro-1-[(1S,3S)-3-methyl-1-[4-(oxetan-3-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
SMILESC[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(C3COC3)cc2)N1C(=O)CCl
InChIInChI=1S/C23H23ClN2O2/c1-14-10-19-18-4-2-3-5-20(18)25-22(19)23(26(14)21(27)11-24)16-8-6-15(7-9-16)17-12-28-13-17/h2-9,14,17,23,25H,10-13H2,1H3/t14-,23-/m0/s1
InChIKeyJEKBVDJDVBAAMZ-PSLXWICFSA-N
MW394.90 g/mol
LogP4.38
Rot. Bonds3

About 2-chloro-1-[(1S,3S)-3-methyl-1-[4-(oxetan-3-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone

2-chloro-1-[(1S,3S)-3-methyl-1-[4-(oxetan-3-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone (PubChem CID 139446951) has the molecular formula C23H23ClN2O2 and a molecular weight of 394.90 g/mol. Its IUPAC name is 2-chloro-1-[(1S,3S)-3-methyl-1-[4-(oxetan-3-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[(1S,3S)-3-methyl-1-[4-(oxetan-3-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
PubChem CID139446951
Molecular FormulaC23H23ClN2O2
Molecular Weight394.90 g/mol
Exact Mass394.14
IUPAC Name2-chloro-1-[(1S,3S)-3-methyl-1-[4-(oxetan-3-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
SMILESC[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(C3COC3)cc2)N1C(=O)CCl
InChIInChI=1S/C23H23ClN2O2/c1-14-10-19-18-4-2-3-5-20(18)25-22(19)23(26(14)21(27)11-24)16-8-6-15(7-9-16)17-12-28-13-17/h2-9,14,17,23,25H,10-13H2,1H3/t14-,23-/m0/s1
InChIKeyJEKBVDJDVBAAMZ-PSLXWICFSA-N
XLogP4.38
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.90
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-chloro-1-[(1S,3S)-3-methyl-1-[4-(oxetan-3-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone 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

2-chloro-1-[(3S)-3-methyl-1-(6-morpholin-4-yl-3-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
CID 139446465
2-chloro-1-[(1S,3S)-3-methyl-1-(6-morpholin-4-yl-3-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
CID 139446572
2-fluoro-1-[(1S,3S)-3-methyl-1-(4-morpholin-4-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
CID 139446534
methyl (1S,3R)-2-(2-chloroacetyl)-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 139446719
(1S,3S)-2-(2-chloroacetyl)-3-methyl-1-(4-morpholin-4-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonitrile
CID 139446619
methyl (1R,3R)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1R,3S)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1S,3R)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1S,3S)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 158985801
methyl (1R,3S)-1-(4-bromophenyl)-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 71538303
[4-[(1S,3R)-2-(2-chloroacetyl)-3-(dimethylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl] thiohypoiodite
CID 139446910
2-chloro-1-[(1S)-3-[1-(ethylamino)ethyl]-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
CID 165078795
1-[(1S,3S)-3-methyl-1-(4-morpholin-4-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one
CID 139446791
methyl (1S,3R)-2-(2-chloroacetyl)-1-[4-(dimethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 139446472
4-[(1S,3S)-2-(2-chloroacetyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[(1R,3S,5R)-5-methyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl]benzenesulfonamide
CID 163970096

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[(1S,3S)-3-methyl-1-[4-(oxetan-3-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone?
The IUPAC name of 2-chloro-1-[(1S,3S)-3-methyl-1-[4-(oxetan-3-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone (CID 139446951) is 2-chloro-1-[(1S,3S)-3-methyl-1-[4-(oxetan-3-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[(1S,3S)-3-methyl-1-[4-(oxetan-3-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone?
The canonical SMILES for 2-chloro-1-[(1S,3S)-3-methyl-1-[4-(oxetan-3-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone is C[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(C3COC3)cc2)N1C(=O)CCl.
What is the InChIKey of 2-chloro-1-[(1S,3S)-3-methyl-1-[4-(oxetan-3-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone?
The InChIKey is JEKBVDJDVBAAMZ-PSLXWICFSA-N. The full InChI is InChI=1S/C23H23ClN2O2/c1-14-10-19-18-4-2-3-5-20(18)25-22(19)23(26(14)21(27)11-24)16-8-6-15(7-9-16)17-12-28-13-17/h2-9,14,17,23,25H,10-13H2,1H3/t14-,23-/m0/s1.
What are the key properties of 2-chloro-1-[(1S,3S)-3-methyl-1-[4-(oxetan-3-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone?
2-chloro-1-[(1S,3S)-3-methyl-1-[4-(oxetan-3-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone has a molecular weight of 394.90 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[(1S,3S)-3-methyl-1-[4-(oxetan-3-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone is sourced from PubChem (CID 139446951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).