(1,2-dimethylbenzimidazol-5-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone

C21H20N4O — CID 46981415

IUPAC(1,2-dimethylbenzimidazol-5-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
SMILESCc1nc2cc(C(=O)N3CCc4[nH]c5ccccc5c4C3)ccc2n1C
InChIInChI=1S/C21H20N4O/c1-13-22-19-11-14(7-8-20(19)24(13)2)21(26)25-10-9-18-16(12-25)15-5-3-4-6-17(15)23-18/h3-8,11,23H,9-10,12H2,1-2H3
InChIKeyZXJNLQZMQKFZCM-UHFFFAOYSA-N
MW344.42 g/mol
LogP3.56
Rot. Bonds1

About (1,2-dimethylbenzimidazol-5-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone

(1,2-dimethylbenzimidazol-5-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone (PubChem CID 46981415) has the molecular formula C21H20N4O and a molecular weight of 344.42 g/mol. Its IUPAC name is (1,2-dimethylbenzimidazol-5-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone.

Molecular Properties

Compound Name(1,2-dimethylbenzimidazol-5-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
PubChem CID46981415
Molecular FormulaC21H20N4O
Molecular Weight344.42 g/mol
Exact Mass344.16
IUPAC Name(1,2-dimethylbenzimidazol-5-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
SMILESCc1nc2cc(C(=O)N3CCc4[nH]c5ccccc5c4C3)ccc2n1C
InChIInChI=1S/C21H20N4O/c1-13-22-19-11-14(7-8-20(19)24(13)2)21(26)25-10-9-18-16(12-25)15-5-3-4-6-17(15)23-18/h3-8,11,23H,9-10,12H2,1-2H3
InChIKeyZXJNLQZMQKFZCM-UHFFFAOYSA-N
XLogP3.56
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(1,2-dimethylbenzimidazole-5-carbonyl)piperazin-1-yl]-phenylmethanone
CID 110802064
[4-(1-hydroxyethyl)phenyl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 172895192
1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl-(3,4,5-trifluorophenyl)methanone
CID 141122656
1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl-(2,4,6-trifluorophenyl)methanone
CID 141122655
[4-[hydroxy(oxido)amino]phenyl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 163134298
N-[[4-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)phenyl]methyl]acetamide
CID 18138735
(3-methoxy-4-phenylmethoxyphenyl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 16601283
(3-methylphenyl)-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 113089543
2-(3,4-dimethylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
CID 113081838
methyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 23883966
2-methyl-4-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)isoquinolin-1-one
CID 46981603
(3-amino-1H-1,2,4-triazol-5-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 62792111

Frequently Asked Questions

What is the IUPAC name of (1,2-dimethylbenzimidazol-5-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The IUPAC name of (1,2-dimethylbenzimidazol-5-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone (CID 46981415) is (1,2-dimethylbenzimidazol-5-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone.
What is the SMILES notation for (1,2-dimethylbenzimidazol-5-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The canonical SMILES for (1,2-dimethylbenzimidazol-5-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone is Cc1nc2cc(C(=O)N3CCc4[nH]c5ccccc5c4C3)ccc2n1C.
What is the InChIKey of (1,2-dimethylbenzimidazol-5-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The InChIKey is ZXJNLQZMQKFZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O/c1-13-22-19-11-14(7-8-20(19)24(13)2)21(26)25-10-9-18-16(12-25)15-5-3-4-6-17(15)23-18/h3-8,11,23H,9-10,12H2,1-2H3.
What are the key properties of (1,2-dimethylbenzimidazol-5-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
(1,2-dimethylbenzimidazol-5-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone has a molecular weight of 344.42 g/mol, XLogP of 3.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2-dimethylbenzimidazol-5-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone is sourced from PubChem (CID 46981415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).