1-(3-chlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

C21H19ClN4 — CID 45252014

IUPAC1-(3-chlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESClc1cccc(C2c3[nH]c4ccccc4c3CCN2Cc2ncc[nH]2)c1
InChIInChI=1S/C21H19ClN4/c22-15-5-3-4-14(12-15)21-20-17(16-6-1-2-7-18(16)25-20)8-11-26(21)13-19-23-9-10-24-19/h1-7,9-10,12,21,25H,8,11,13H2,(H,23,24)
InChIKeyHUGSZSMOTITATO-UHFFFAOYSA-N
MW362.86 g/mol
LogP4.69
Rot. Bonds3

About 1-(3-chlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

1-(3-chlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 45252014) has the molecular formula C21H19ClN4 and a molecular weight of 362.86 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name1-(3-chlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID45252014
Molecular FormulaC21H19ClN4
Molecular Weight362.86 g/mol
Exact Mass362.13
IUPAC Name1-(3-chlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESClc1cccc(C2c3[nH]c4ccccc4c3CCN2Cc2ncc[nH]2)c1
InChIInChI=1S/C21H19ClN4/c22-15-5-3-4-14(12-15)21-20-17(16-6-1-2-7-18(16)25-20)8-11-26(21)13-19-23-9-10-24-19/h1-7,9-10,12,21,25H,8,11,13H2,(H,23,24)
InChIKeyHUGSZSMOTITATO-UHFFFAOYSA-N
XLogP4.69
TPSA47.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.86
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S)-2-(1H-imidazol-2-ylmethyl)-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 25287071
3-[(1R)-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol
CID 31015986
3-[(1S)-2-(quinoxalin-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol
CID 25278325
[(1R)-1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyridin-3-ylmethanone
CID 42383850
1-[1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenylethane-1,2-dione
CID 45168771
2-[(1R)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanol
CID 122367996
1-(4-fluoro-3-methoxyphenyl)-2-(quinoxalin-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 45211007
(1S)-1-(4-fluoro-3-methoxyphenyl)-2-(quinoxalin-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 25298584
2-[[4-fluoro-3-(2H-tetrazol-5-yl)phenyl]methyl]-1-[3-(2H-tetrazol-5-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 70986871
(1R)-N-(3-chlorophenyl)-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 92734670
1-phenyl-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 91365347
2-methyl-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 12666884

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 1-(3-chlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 45252014) is 1-(3-chlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 1-(3-chlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 1-(3-chlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is Clc1cccc(C2c3[nH]c4ccccc4c3CCN2Cc2ncc[nH]2)c1.
What is the InChIKey of 1-(3-chlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is HUGSZSMOTITATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4/c22-15-5-3-4-14(12-15)21-20-17(16-6-1-2-7-18(16)25-20)8-11-26(21)13-19-23-9-10-24-19/h1-7,9-10,12,21,25H,8,11,13H2,(H,23,24).
What are the key properties of 1-(3-chlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
1-(3-chlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 362.86 g/mol, XLogP of 4.69, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 45252014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).