1-(1-methylbenzimidazol-2-yl)-2-(3-pyrazol-1-ylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

C25H26N6 — CID 45249611

IUPAC1-(1-methylbenzimidazol-2-yl)-2-(3-pyrazol-1-ylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCn1c(C2c3[nH]c4ccccc4c3CCN2CCCn2cccn2)nc2ccccc21
InChIInChI=1S/C25H26N6/c1-29-22-11-5-4-10-21(22)28-25(29)24-23-19(18-8-2-3-9-20(18)27-23)12-17-30(24)14-7-16-31-15-6-13-26-31/h2-6,8-11,13,15,24,27H,7,12,14,16-17H2,1H3
InChIKeyVLMARCQYMVWVNY-UHFFFAOYSA-N
MW410.53 g/mol
LogP4.29
Rot. Bonds5

About 1-(1-methylbenzimidazol-2-yl)-2-(3-pyrazol-1-ylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

1-(1-methylbenzimidazol-2-yl)-2-(3-pyrazol-1-ylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 45249611) has the molecular formula C25H26N6 and a molecular weight of 410.53 g/mol. Its IUPAC name is 1-(1-methylbenzimidazol-2-yl)-2-(3-pyrazol-1-ylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name1-(1-methylbenzimidazol-2-yl)-2-(3-pyrazol-1-ylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID45249611
Molecular FormulaC25H26N6
Molecular Weight410.53 g/mol
Exact Mass410.22
IUPAC Name1-(1-methylbenzimidazol-2-yl)-2-(3-pyrazol-1-ylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCn1c(C2c3[nH]c4ccccc4c3CCN2CCCn2cccn2)nc2ccccc21
InChIInChI=1S/C25H26N6/c1-29-22-11-5-4-10-21(22)28-25(29)24-23-19(18-8-2-3-9-20(18)27-23)12-17-30(24)14-7-16-31-15-6-13-26-31/h2-6,8-11,13,15,24,27H,7,12,14,16-17H2,1H3
InChIKeyVLMARCQYMVWVNY-UHFFFAOYSA-N
XLogP4.29
TPSA54.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.53
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(1-methylbenzimidazol-2-yl)-2-[(2-methylsulfanylpyrimidin-5-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 45219038
2-methoxy-5-[[(1S)-1-(1-methylbenzimidazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenol
CID 42594252
N-[2-[(1R)-1-(1-methylbenzimidazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]acetamide
CID 97278467
1-(4-methoxyphenyl)-2-tetradecyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 167142756
2-butyl-1-(3,4-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 10451427
1-methyl-2-[1-[3-[2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]propyl]pyrrolidin-2-yl]benzimidazole
CID 167934115
1-(3,5-dimethoxyphenyl)-2-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 10427131
(1R)-1-ethyl-2-(naphthalen-1-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 71567690
2-methyl-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 12666884
1-(6-methyl-2-pyridinyl)-2-(quinoxalin-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 45207763
1-(5-ethylfuran-2-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 141492953
1-ethyl-2-[1-(2-pyrazol-1-ylethyl)pyrrolidin-2-yl]benzimidazole
CID 71859415

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylbenzimidazol-2-yl)-2-(3-pyrazol-1-ylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 1-(1-methylbenzimidazol-2-yl)-2-(3-pyrazol-1-ylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 45249611) is 1-(1-methylbenzimidazol-2-yl)-2-(3-pyrazol-1-ylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 1-(1-methylbenzimidazol-2-yl)-2-(3-pyrazol-1-ylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 1-(1-methylbenzimidazol-2-yl)-2-(3-pyrazol-1-ylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is Cn1c(C2c3[nH]c4ccccc4c3CCN2CCCn2cccn2)nc2ccccc21.
What is the InChIKey of 1-(1-methylbenzimidazol-2-yl)-2-(3-pyrazol-1-ylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is VLMARCQYMVWVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6/c1-29-22-11-5-4-10-21(22)28-25(29)24-23-19(18-8-2-3-9-20(18)27-23)12-17-30(24)14-7-16-31-15-6-13-26-31/h2-6,8-11,13,15,24,27H,7,12,14,16-17H2,1H3.
What are the key properties of 1-(1-methylbenzimidazol-2-yl)-2-(3-pyrazol-1-ylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
1-(1-methylbenzimidazol-2-yl)-2-(3-pyrazol-1-ylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 410.53 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylbenzimidazol-2-yl)-2-(3-pyrazol-1-ylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 45249611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).