2-[5-[(2R,5S)-4-benzhydryl-2,5-dimethylpiperazine-1-carbonyl]-6-chloro-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide

C33H35ClN4O3 — CID 46216734

IUPAC2-[5-[(2R,5S)-4-benzhydryl-2,5-dimethylpiperazine-1-carbonyl]-6-chloro-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide
SMILESC[C@@H]1CN(C(c2ccccc2)c2ccccc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N(C)C)cn(C)c2cc1Cl
InChIInChI=1S/C33H35ClN4O3/c1-21-19-38(22(2)18-37(21)30(23-12-8-6-9-13-23)24-14-10-7-11-15-24)32(40)26-16-25-27(31(39)33(41)35(3)4)20-36(5)29(25)17-28(26)34/h6-17,20-22,30H,18-19H2,1-5H3/t21-,22+/m0/s1
InChIKeyHIAKXKGKRDVPMY-FCHUYYIVSA-N
MW571.12 g/mol
LogP5.43
Rot. Bonds6

About 2-[5-[(2R,5S)-4-benzhydryl-2,5-dimethylpiperazine-1-carbonyl]-6-chloro-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide

2-[5-[(2R,5S)-4-benzhydryl-2,5-dimethylpiperazine-1-carbonyl]-6-chloro-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide (PubChem CID 46216734) has the molecular formula C33H35ClN4O3 and a molecular weight of 571.12 g/mol. Its IUPAC name is 2-[5-[(2R,5S)-4-benzhydryl-2,5-dimethylpiperazine-1-carbonyl]-6-chloro-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide.

Molecular Properties

Compound Name2-[5-[(2R,5S)-4-benzhydryl-2,5-dimethylpiperazine-1-carbonyl]-6-chloro-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide
PubChem CID46216734
Molecular FormulaC33H35ClN4O3
Molecular Weight571.12 g/mol
Exact Mass570.24
IUPAC Name2-[5-[(2R,5S)-4-benzhydryl-2,5-dimethylpiperazine-1-carbonyl]-6-chloro-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide
SMILESC[C@@H]1CN(C(c2ccccc2)c2ccccc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N(C)C)cn(C)c2cc1Cl
InChIInChI=1S/C33H35ClN4O3/c1-21-19-38(22(2)18-37(21)30(23-12-8-6-9-13-23)24-14-10-7-11-15-24)32(40)26-16-25-27(31(39)33(41)35(3)4)20-36(5)29(25)17-28(26)34/h6-17,20-22,30H,18-19H2,1-5H3/t21-,22+/m0/s1
InChIKeyHIAKXKGKRDVPMY-FCHUYYIVSA-N
XLogP5.43
TPSA65.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.12
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2R,5S)-4-benzhydryl-2,5-dimethylpiperazine-1-carbonyl]-6-chloro-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide?
The IUPAC name of 2-[5-[(2R,5S)-4-benzhydryl-2,5-dimethylpiperazine-1-carbonyl]-6-chloro-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide (CID 46216734) is 2-[5-[(2R,5S)-4-benzhydryl-2,5-dimethylpiperazine-1-carbonyl]-6-chloro-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide.
What is the SMILES notation for 2-[5-[(2R,5S)-4-benzhydryl-2,5-dimethylpiperazine-1-carbonyl]-6-chloro-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide?
The canonical SMILES for 2-[5-[(2R,5S)-4-benzhydryl-2,5-dimethylpiperazine-1-carbonyl]-6-chloro-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide is C[C@@H]1CN(C(c2ccccc2)c2ccccc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N(C)C)cn(C)c2cc1Cl.
What is the InChIKey of 2-[5-[(2R,5S)-4-benzhydryl-2,5-dimethylpiperazine-1-carbonyl]-6-chloro-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide?
The InChIKey is HIAKXKGKRDVPMY-FCHUYYIVSA-N. The full InChI is InChI=1S/C33H35ClN4O3/c1-21-19-38(22(2)18-37(21)30(23-12-8-6-9-13-23)24-14-10-7-11-15-24)32(40)26-16-25-27(31(39)33(41)35(3)4)20-36(5)29(25)17-28(26)34/h6-17,20-22,30H,18-19H2,1-5H3/t21-,22+/m0/s1.
What are the key properties of 2-[5-[(2R,5S)-4-benzhydryl-2,5-dimethylpiperazine-1-carbonyl]-6-chloro-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide?
2-[5-[(2R,5S)-4-benzhydryl-2,5-dimethylpiperazine-1-carbonyl]-6-chloro-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide has a molecular weight of 571.12 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2R,5S)-4-benzhydryl-2,5-dimethylpiperazine-1-carbonyl]-6-chloro-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide is sourced from PubChem (CID 46216734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).