1-[4-[(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]phenyl]-2-hydroxyethanone

C21H21ClN2O2 — CID 157324410

IUPAC1-[4-[(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]phenyl]-2-hydroxyethanone
SMILESCN1CCc2c(c3cc(Cl)ccc3n2Cc2ccc(C(=O)CO)cc2)C1
InChIInChI=1S/C21H21ClN2O2/c1-23-9-8-20-18(12-23)17-10-16(22)6-7-19(17)24(20)11-14-2-4-15(5-3-14)21(26)13-25/h2-7,10,25H,8-9,11-13H2,1H3
InChIKeyIZAWLDIGWPECKF-UHFFFAOYSA-N
MW368.86 g/mol
LogP3.51
Rot. Bonds4

About 1-[4-[(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]phenyl]-2-hydroxyethanone

1-[4-[(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]phenyl]-2-hydroxyethanone (PubChem CID 157324410) has the molecular formula C21H21ClN2O2 and a molecular weight of 368.86 g/mol. Its IUPAC name is 1-[4-[(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]phenyl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[4-[(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]phenyl]-2-hydroxyethanone
PubChem CID157324410
Molecular FormulaC21H21ClN2O2
Molecular Weight368.86 g/mol
Exact Mass368.13
IUPAC Name1-[4-[(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]phenyl]-2-hydroxyethanone
SMILESCN1CCc2c(c3cc(Cl)ccc3n2Cc2ccc(C(=O)CO)cc2)C1
InChIInChI=1S/C21H21ClN2O2/c1-23-9-8-20-18(12-23)17-10-16(22)6-7-19(17)24(20)11-14-2-4-15(5-3-14)21(26)13-25/h2-7,10,25H,8-9,11-13H2,1H3
InChIKeyIZAWLDIGWPECKF-UHFFFAOYSA-N
XLogP3.51
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.86
LogP ≤ 53.51
H-Bond Donors ≤ 51
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-[4-[(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]phenyl]-2-hydroxyethanone
CID 157324412
2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-(4-fluorophenyl)ethanone
CID 59368241
3-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanenitrile
CID 68595185
1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-morpholin-4-ylpropan-2-one
CID 90887102
ethyl 2-methyl-5-(pyridin-4-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylate
CID 68926031
2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1,1-diphenylethanol
CID 59455121
8-chloro-5-[2-(2,4-dichlorophenyl)-2-methylpropyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 147941472
N-[3-(dimethylamino)propyl]-5-[[4-(hydroxycarbamoyl)phenyl]methyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide
CID 50899531
2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)ethanol
CID 87469443
1-[4-[(6-chloro-2,3-dihydroindol-1-yl)methyl]phenyl]-2-hydroxyethanone
CID 158369593
2-(8-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid
CID 91054808
9-chloro-3-methyl-6-[2-(4-propan-2-ylphenyl)ethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole
CID 59368214

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]phenyl]-2-hydroxyethanone?
The IUPAC name of 1-[4-[(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]phenyl]-2-hydroxyethanone (CID 157324410) is 1-[4-[(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]phenyl]-2-hydroxyethanone.
What is the SMILES notation for 1-[4-[(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]phenyl]-2-hydroxyethanone?
The canonical SMILES for 1-[4-[(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]phenyl]-2-hydroxyethanone is CN1CCc2c(c3cc(Cl)ccc3n2Cc2ccc(C(=O)CO)cc2)C1.
What is the InChIKey of 1-[4-[(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]phenyl]-2-hydroxyethanone?
The InChIKey is IZAWLDIGWPECKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O2/c1-23-9-8-20-18(12-23)17-10-16(22)6-7-19(17)24(20)11-14-2-4-15(5-3-14)21(26)13-25/h2-7,10,25H,8-9,11-13H2,1H3.
What are the key properties of 1-[4-[(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]phenyl]-2-hydroxyethanone?
1-[4-[(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]phenyl]-2-hydroxyethanone has a molecular weight of 368.86 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]phenyl]-2-hydroxyethanone is sourced from PubChem (CID 157324410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).