2-(benzimidazol-2-ylidene)-2-[5-methyl-3-(4-methylanilino)-1H-indol-2-yl]acetonitrile

C25H19N5 — CID 10691760

IUPAC2-(benzimidazol-2-ylidene)-2-[5-methyl-3-(4-methylanilino)-1H-indol-2-yl]acetonitrile
SMILESCc1ccc(Nc2c(C(C#N)=C3N=c4ccccc4=N3)[nH]c3ccc(C)cc23)cc1
InChIInChI=1S/C25H19N5/c1-15-7-10-17(11-8-15)27-23-18-13-16(2)9-12-20(18)28-24(23)19(14-26)25-29-21-5-3-4-6-22(21)30-25/h3-13,27-28H,1-2H3
InChIKeyIUTLVWPCWHKEBA-UHFFFAOYSA-N
MW389.46 g/mol
LogP4.67
Rot. Bonds3

About 2-(benzimidazol-2-ylidene)-2-[5-methyl-3-(4-methylanilino)-1H-indol-2-yl]acetonitrile

2-(benzimidazol-2-ylidene)-2-[5-methyl-3-(4-methylanilino)-1H-indol-2-yl]acetonitrile (PubChem CID 10691760) has the molecular formula C25H19N5 and a molecular weight of 389.46 g/mol. Its IUPAC name is 2-(benzimidazol-2-ylidene)-2-[5-methyl-3-(4-methylanilino)-1H-indol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-(benzimidazol-2-ylidene)-2-[5-methyl-3-(4-methylanilino)-1H-indol-2-yl]acetonitrile
PubChem CID10691760
Molecular FormulaC25H19N5
Molecular Weight389.46 g/mol
Exact Mass389.16
IUPAC Name2-(benzimidazol-2-ylidene)-2-[5-methyl-3-(4-methylanilino)-1H-indol-2-yl]acetonitrile
SMILESCc1ccc(Nc2c(C(C#N)=C3N=c4ccccc4=N3)[nH]c3ccc(C)cc23)cc1
InChIInChI=1S/C25H19N5/c1-15-7-10-17(11-8-15)27-23-18-13-16(2)9-12-20(18)28-24(23)19(14-26)25-29-21-5-3-4-6-22(21)30-25/h3-13,27-28H,1-2H3
InChIKeyIUTLVWPCWHKEBA-UHFFFAOYSA-N
XLogP4.67
TPSA76.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(benzimidazol-2-ylidene)-2-[5-methyl-3-(4-methylanilino)-1H-indol-2-yl]acetonitrile?
The IUPAC name of 2-(benzimidazol-2-ylidene)-2-[5-methyl-3-(4-methylanilino)-1H-indol-2-yl]acetonitrile (CID 10691760) is 2-(benzimidazol-2-ylidene)-2-[5-methyl-3-(4-methylanilino)-1H-indol-2-yl]acetonitrile.
What is the SMILES notation for 2-(benzimidazol-2-ylidene)-2-[5-methyl-3-(4-methylanilino)-1H-indol-2-yl]acetonitrile?
The canonical SMILES for 2-(benzimidazol-2-ylidene)-2-[5-methyl-3-(4-methylanilino)-1H-indol-2-yl]acetonitrile is Cc1ccc(Nc2c(C(C#N)=C3N=c4ccccc4=N3)[nH]c3ccc(C)cc23)cc1.
What is the InChIKey of 2-(benzimidazol-2-ylidene)-2-[5-methyl-3-(4-methylanilino)-1H-indol-2-yl]acetonitrile?
The InChIKey is IUTLVWPCWHKEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5/c1-15-7-10-17(11-8-15)27-23-18-13-16(2)9-12-20(18)28-24(23)19(14-26)25-29-21-5-3-4-6-22(21)30-25/h3-13,27-28H,1-2H3.
What are the key properties of 2-(benzimidazol-2-ylidene)-2-[5-methyl-3-(4-methylanilino)-1H-indol-2-yl]acetonitrile?
2-(benzimidazol-2-ylidene)-2-[5-methyl-3-(4-methylanilino)-1H-indol-2-yl]acetonitrile has a molecular weight of 389.46 g/mol, XLogP of 4.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzimidazol-2-ylidene)-2-[5-methyl-3-(4-methylanilino)-1H-indol-2-yl]acetonitrile is sourced from PubChem (CID 10691760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).