2-[5-[(2R)-4-benzhydryl-2-methylpiperazine-1-carbonyl]-6-chloro-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide

C31H31ClN4O3 — CID 58863477

IUPAC2-[5-[(2R)-4-benzhydryl-2-methylpiperazine-1-carbonyl]-6-chloro-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide
SMILESC[C@@H]1CN(C(c2ccccc2)c2ccccc2)CCN1C(=O)c1cc2c(C(=O)C(=O)N(C)C)c[nH]c2cc1Cl
InChIInChI=1S/C31H31ClN4O3/c1-20-19-35(28(21-10-6-4-7-11-21)22-12-8-5-9-13-22)14-15-36(20)30(38)24-16-23-25(29(37)31(39)34(2)3)18-33-27(23)17-26(24)32/h4-13,16-18,20,28,33H,14-15,19H2,1-3H3/t20-/m1/s1
InChIKeyIESQVHZGGVGVJO-HXUWFJFHSA-N
MW543.07 g/mol
LogP5.03
Rot. Bonds6

About 2-[5-[(2R)-4-benzhydryl-2-methylpiperazine-1-carbonyl]-6-chloro-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide

2-[5-[(2R)-4-benzhydryl-2-methylpiperazine-1-carbonyl]-6-chloro-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide (PubChem CID 58863477) has the molecular formula C31H31ClN4O3 and a molecular weight of 543.07 g/mol. Its IUPAC name is 2-[5-[(2R)-4-benzhydryl-2-methylpiperazine-1-carbonyl]-6-chloro-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide.

Molecular Properties

Compound Name2-[5-[(2R)-4-benzhydryl-2-methylpiperazine-1-carbonyl]-6-chloro-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide
PubChem CID58863477
Molecular FormulaC31H31ClN4O3
Molecular Weight543.07 g/mol
Exact Mass542.21
IUPAC Name2-[5-[(2R)-4-benzhydryl-2-methylpiperazine-1-carbonyl]-6-chloro-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide
SMILESC[C@@H]1CN(C(c2ccccc2)c2ccccc2)CCN1C(=O)c1cc2c(C(=O)C(=O)N(C)C)c[nH]c2cc1Cl
InChIInChI=1S/C31H31ClN4O3/c1-20-19-35(28(21-10-6-4-7-11-21)22-12-8-5-9-13-22)14-15-36(20)30(38)24-16-23-25(29(37)31(39)34(2)3)18-33-27(23)17-26(24)32/h4-13,16-18,20,28,33H,14-15,19H2,1-3H3/t20-/m1/s1
InChIKeyIESQVHZGGVGVJO-HXUWFJFHSA-N
XLogP5.03
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.07
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[5-[(2R)-4-benzhydryl-2-methylpiperazine-1-carbonyl]-6-chloro-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2R)-4-benzhydryl-2-methylpiperazine-1-carbonyl]-6-chloro-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide?
The IUPAC name of 2-[5-[(2R)-4-benzhydryl-2-methylpiperazine-1-carbonyl]-6-chloro-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide (CID 58863477) is 2-[5-[(2R)-4-benzhydryl-2-methylpiperazine-1-carbonyl]-6-chloro-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide.
What is the SMILES notation for 2-[5-[(2R)-4-benzhydryl-2-methylpiperazine-1-carbonyl]-6-chloro-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide?
The canonical SMILES for 2-[5-[(2R)-4-benzhydryl-2-methylpiperazine-1-carbonyl]-6-chloro-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide is C[C@@H]1CN(C(c2ccccc2)c2ccccc2)CCN1C(=O)c1cc2c(C(=O)C(=O)N(C)C)c[nH]c2cc1Cl.
What is the InChIKey of 2-[5-[(2R)-4-benzhydryl-2-methylpiperazine-1-carbonyl]-6-chloro-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide?
The InChIKey is IESQVHZGGVGVJO-HXUWFJFHSA-N. The full InChI is InChI=1S/C31H31ClN4O3/c1-20-19-35(28(21-10-6-4-7-11-21)22-12-8-5-9-13-22)14-15-36(20)30(38)24-16-23-25(29(37)31(39)34(2)3)18-33-27(23)17-26(24)32/h4-13,16-18,20,28,33H,14-15,19H2,1-3H3/t20-/m1/s1.
What are the key properties of 2-[5-[(2R)-4-benzhydryl-2-methylpiperazine-1-carbonyl]-6-chloro-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide?
2-[5-[(2R)-4-benzhydryl-2-methylpiperazine-1-carbonyl]-6-chloro-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide has a molecular weight of 543.07 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2R)-4-benzhydryl-2-methylpiperazine-1-carbonyl]-6-chloro-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide is sourced from PubChem (CID 58863477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).