2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-pyrrolidin-1-ylindol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide

C28H27ClN4O3 — CID 57405859

IUPAC2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-pyrrolidin-1-ylindol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide
SMILESCOc1cc(NC(=O)C(=O)c2c(C)n(Cc3ccc(Cl)cc3)c3ccc(N4CCCC4)cc23)ccn1
InChIInChI=1S/C28H27ClN4O3/c1-18-26(27(34)28(35)31-21-11-12-30-25(15-21)36-2)23-16-22(32-13-3-4-14-32)9-10-24(23)33(18)17-19-5-7-20(29)8-6-19/h5-12,15-16H,3-4,13-14,17H2,1-2H3,(H,30,31,35)
InChIKeyNLNKMWQDUPICEE-UHFFFAOYSA-N
MW503.00 g/mol
LogP5.48
Rot. Bonds7

About 2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-pyrrolidin-1-ylindol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide

2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-pyrrolidin-1-ylindol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide (PubChem CID 57405859) has the molecular formula C28H27ClN4O3 and a molecular weight of 503.00 g/mol. Its IUPAC name is 2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-pyrrolidin-1-ylindol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide.

Molecular Properties

Compound Name2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-pyrrolidin-1-ylindol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide
PubChem CID57405859
Molecular FormulaC28H27ClN4O3
Molecular Weight503.00 g/mol
Exact Mass502.18
IUPAC Name2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-pyrrolidin-1-ylindol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide
SMILESCOc1cc(NC(=O)C(=O)c2c(C)n(Cc3ccc(Cl)cc3)c3ccc(N4CCCC4)cc23)ccn1
InChIInChI=1S/C28H27ClN4O3/c1-18-26(27(34)28(35)31-21-11-12-30-25(15-21)36-2)23-16-22(32-13-3-4-14-32)9-10-24(23)33(18)17-19-5-7-20(29)8-6-19/h5-12,15-16H,3-4,13-14,17H2,1-2H3,(H,30,31,35)
InChIKeyNLNKMWQDUPICEE-UHFFFAOYSA-N
XLogP5.48
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.00
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[1-[(4-chlorophenyl)methyl]-2-methyl-5-pyrrolidin-1-ylindol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide?
The IUPAC name of 2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-pyrrolidin-1-ylindol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide (CID 57405859) is 2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-pyrrolidin-1-ylindol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide.
What is the SMILES notation for 2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-pyrrolidin-1-ylindol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide?
The canonical SMILES for 2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-pyrrolidin-1-ylindol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide is COc1cc(NC(=O)C(=O)c2c(C)n(Cc3ccc(Cl)cc3)c3ccc(N4CCCC4)cc23)ccn1.
What is the InChIKey of 2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-pyrrolidin-1-ylindol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide?
The InChIKey is NLNKMWQDUPICEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O3/c1-18-26(27(34)28(35)31-21-11-12-30-25(15-21)36-2)23-16-22(32-13-3-4-14-32)9-10-24(23)33(18)17-19-5-7-20(29)8-6-19/h5-12,15-16H,3-4,13-14,17H2,1-2H3,(H,30,31,35).
What are the key properties of 2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-pyrrolidin-1-ylindol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide?
2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-pyrrolidin-1-ylindol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide has a molecular weight of 503.00 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-pyrrolidin-1-ylindol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide is sourced from PubChem (CID 57405859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).