1-[4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)methylamino]cyclohexyl]-2-methylbenzimidazole-5-carbonitrile

C25H27ClN4 — CID 59135492

IUPAC1-[4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)methylamino]cyclohexyl]-2-methylbenzimidazole-5-carbonitrile
SMILESCc1nc2cc(C#N)ccc2n1C1CCC(NCC2Cc3ccc(Cl)cc3C2)CC1
InChIInChI=1S/C25H27ClN4/c1-16-29-24-12-17(14-27)2-9-25(24)30(16)23-7-5-22(6-8-23)28-15-18-10-19-3-4-21(26)13-20(19)11-18/h2-4,9,12-13,18,22-23,28H,5-8,10-11,15H2,1H3
InChIKeyDNJAYBXQKCGTRY-UHFFFAOYSA-N
MW418.97 g/mol
LogP5.36
Rot. Bonds4

About 1-[4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)methylamino]cyclohexyl]-2-methylbenzimidazole-5-carbonitrile

1-[4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)methylamino]cyclohexyl]-2-methylbenzimidazole-5-carbonitrile (PubChem CID 59135492) has the molecular formula C25H27ClN4 and a molecular weight of 418.97 g/mol. Its IUPAC name is 1-[4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)methylamino]cyclohexyl]-2-methylbenzimidazole-5-carbonitrile.

Molecular Properties

Compound Name1-[4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)methylamino]cyclohexyl]-2-methylbenzimidazole-5-carbonitrile
PubChem CID59135492
Molecular FormulaC25H27ClN4
Molecular Weight418.97 g/mol
Exact Mass418.19
IUPAC Name1-[4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)methylamino]cyclohexyl]-2-methylbenzimidazole-5-carbonitrile
SMILESCc1nc2cc(C#N)ccc2n1C1CCC(NCC2Cc3ccc(Cl)cc3C2)CC1
InChIInChI=1S/C25H27ClN4/c1-16-29-24-12-17(14-27)2-9-25(24)30(16)23-7-5-22(6-8-23)28-15-18-10-19-3-4-21(26)13-20(19)11-18/h2-4,9,12-13,18,22-23,28H,5-8,10-11,15H2,1H3
InChIKeyDNJAYBXQKCGTRY-UHFFFAOYSA-N
XLogP5.36
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.97
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)methylamino]cyclohexyl]-2-methylbenzimidazole-5-carbonitrile?
The IUPAC name of 1-[4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)methylamino]cyclohexyl]-2-methylbenzimidazole-5-carbonitrile (CID 59135492) is 1-[4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)methylamino]cyclohexyl]-2-methylbenzimidazole-5-carbonitrile.
What is the SMILES notation for 1-[4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)methylamino]cyclohexyl]-2-methylbenzimidazole-5-carbonitrile?
The canonical SMILES for 1-[4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)methylamino]cyclohexyl]-2-methylbenzimidazole-5-carbonitrile is Cc1nc2cc(C#N)ccc2n1C1CCC(NCC2Cc3ccc(Cl)cc3C2)CC1.
What is the InChIKey of 1-[4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)methylamino]cyclohexyl]-2-methylbenzimidazole-5-carbonitrile?
The InChIKey is DNJAYBXQKCGTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4/c1-16-29-24-12-17(14-27)2-9-25(24)30(16)23-7-5-22(6-8-23)28-15-18-10-19-3-4-21(26)13-20(19)11-18/h2-4,9,12-13,18,22-23,28H,5-8,10-11,15H2,1H3.
What are the key properties of 1-[4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)methylamino]cyclohexyl]-2-methylbenzimidazole-5-carbonitrile?
1-[4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)methylamino]cyclohexyl]-2-methylbenzimidazole-5-carbonitrile has a molecular weight of 418.97 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)methylamino]cyclohexyl]-2-methylbenzimidazole-5-carbonitrile is sourced from PubChem (CID 59135492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).