3-[3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-2-[3-(dimethylamino)pyrrolidine-1-carbonyl]-1H-indole-6-carbonitrile

C32H29ClN6O — CID 25094617

IUPAC3-[3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-2-[3-(dimethylamino)pyrrolidine-1-carbonyl]-1H-indole-6-carbonitrile
SMILESCN(C)C1CCN(C(=O)c2[nH]c3cc(C#N)ccc3c2-c2c(-c3ccccc3)ncn2Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C32H29ClN6O/c1-37(2)25-14-15-38(19-25)32(40)30-28(26-13-10-22(17-34)16-27(26)36-30)31-29(23-6-4-3-5-7-23)35-20-39(31)18-21-8-11-24(33)12-9-21/h3-13,16,20,25,36H,14-15,18-19H2,1-2H3
InChIKeyYQXBBFDYGXDRGS-UHFFFAOYSA-N
MW549.08 g/mol
LogP6.05
Rot. Bonds6

About 3-[3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-2-[3-(dimethylamino)pyrrolidine-1-carbonyl]-1H-indole-6-carbonitrile

3-[3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-2-[3-(dimethylamino)pyrrolidine-1-carbonyl]-1H-indole-6-carbonitrile (PubChem CID 25094617) has the molecular formula C32H29ClN6O and a molecular weight of 549.08 g/mol. Its IUPAC name is 3-[3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-2-[3-(dimethylamino)pyrrolidine-1-carbonyl]-1H-indole-6-carbonitrile.

Molecular Properties

Compound Name3-[3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-2-[3-(dimethylamino)pyrrolidine-1-carbonyl]-1H-indole-6-carbonitrile
PubChem CID25094617
Molecular FormulaC32H29ClN6O
Molecular Weight549.08 g/mol
Exact Mass548.21
IUPAC Name3-[3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-2-[3-(dimethylamino)pyrrolidine-1-carbonyl]-1H-indole-6-carbonitrile
SMILESCN(C)C1CCN(C(=O)c2[nH]c3cc(C#N)ccc3c2-c2c(-c3ccccc3)ncn2Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C32H29ClN6O/c1-37(2)25-14-15-38(19-25)32(40)30-28(26-13-10-22(17-34)16-27(26)36-30)31-29(23-6-4-3-5-7-23)35-20-39(31)18-21-8-11-24(33)12-9-21/h3-13,16,20,25,36H,14-15,18-19H2,1-2H3
InChIKeyYQXBBFDYGXDRGS-UHFFFAOYSA-N
XLogP6.05
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.08
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-2-[3-(dimethylamino)pyrrolidine-1-carbonyl]-1H-indole-6-carbonitrile?
The IUPAC name of 3-[3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-2-[3-(dimethylamino)pyrrolidine-1-carbonyl]-1H-indole-6-carbonitrile (CID 25094617) is 3-[3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-2-[3-(dimethylamino)pyrrolidine-1-carbonyl]-1H-indole-6-carbonitrile.
What is the SMILES notation for 3-[3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-2-[3-(dimethylamino)pyrrolidine-1-carbonyl]-1H-indole-6-carbonitrile?
The canonical SMILES for 3-[3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-2-[3-(dimethylamino)pyrrolidine-1-carbonyl]-1H-indole-6-carbonitrile is CN(C)C1CCN(C(=O)c2[nH]c3cc(C#N)ccc3c2-c2c(-c3ccccc3)ncn2Cc2ccc(Cl)cc2)C1.
What is the InChIKey of 3-[3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-2-[3-(dimethylamino)pyrrolidine-1-carbonyl]-1H-indole-6-carbonitrile?
The InChIKey is YQXBBFDYGXDRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClN6O/c1-37(2)25-14-15-38(19-25)32(40)30-28(26-13-10-22(17-34)16-27(26)36-30)31-29(23-6-4-3-5-7-23)35-20-39(31)18-21-8-11-24(33)12-9-21/h3-13,16,20,25,36H,14-15,18-19H2,1-2H3.
What are the key properties of 3-[3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-2-[3-(dimethylamino)pyrrolidine-1-carbonyl]-1H-indole-6-carbonitrile?
3-[3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-2-[3-(dimethylamino)pyrrolidine-1-carbonyl]-1H-indole-6-carbonitrile has a molecular weight of 549.08 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-2-[3-(dimethylamino)pyrrolidine-1-carbonyl]-1H-indole-6-carbonitrile is sourced from PubChem (CID 25094617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).