[3-[1-[(2-chloroquinolin-3-yl)methyl]-2-(cyclopropylsulfonylcarbamoyl)-6-fluoro-5-methylindol-3-yl]-2-oxo-1-pyridinyl]methyl 2,2-dimethylpropanoate

C34H32ClFN4O6S — CID 58132359

IUPAC[3-[1-[(2-chloroquinolin-3-yl)methyl]-2-(cyclopropylsulfonylcarbamoyl)-6-fluoro-5-methylindol-3-yl]-2-oxo-1-pyridinyl]methyl 2,2-dimethylpropanoate
SMILESCc1cc2c(-c3cccn(COC(=O)C(C)(C)C)c3=O)c(C(=O)NS(=O)(=O)C3CC3)n(Cc3cc4ccccc4nc3Cl)c2cc1F
InChIInChI=1S/C34H32ClFN4O6S/c1-19-14-24-27(16-25(19)36)40(17-21-15-20-8-5-6-10-26(20)37-30(21)35)29(31(41)38-47(44,45)22-11-12-22)28(24)23-9-7-13-39(32(23)42)18-46-33(43)34(2,3)4/h5-10,13-16,22H,11-12,17-18H2,1-4H3,(H,38,41)
InChIKeyOLTGILMQHRZCFQ-UHFFFAOYSA-N
MW679.17 g/mol
LogP5.94
Rot. Bonds8

About [3-[1-[(2-chloroquinolin-3-yl)methyl]-2-(cyclopropylsulfonylcarbamoyl)-6-fluoro-5-methylindol-3-yl]-2-oxo-1-pyridinyl]methyl 2,2-dimethylpropanoate

[3-[1-[(2-chloroquinolin-3-yl)methyl]-2-(cyclopropylsulfonylcarbamoyl)-6-fluoro-5-methylindol-3-yl]-2-oxo-1-pyridinyl]methyl 2,2-dimethylpropanoate (PubChem CID 58132359) has the molecular formula C34H32ClFN4O6S and a molecular weight of 679.17 g/mol. Its IUPAC name is [3-[1-[(2-chloroquinolin-3-yl)methyl]-2-(cyclopropylsulfonylcarbamoyl)-6-fluoro-5-methylindol-3-yl]-2-oxo-1-pyridinyl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-[1-[(2-chloroquinolin-3-yl)methyl]-2-(cyclopropylsulfonylcarbamoyl)-6-fluoro-5-methylindol-3-yl]-2-oxo-1-pyridinyl]methyl 2,2-dimethylpropanoate
PubChem CID58132359
Molecular FormulaC34H32ClFN4O6S
Molecular Weight679.17 g/mol
Exact Mass678.17
IUPAC Name[3-[1-[(2-chloroquinolin-3-yl)methyl]-2-(cyclopropylsulfonylcarbamoyl)-6-fluoro-5-methylindol-3-yl]-2-oxo-1-pyridinyl]methyl 2,2-dimethylpropanoate
SMILESCc1cc2c(-c3cccn(COC(=O)C(C)(C)C)c3=O)c(C(=O)NS(=O)(=O)C3CC3)n(Cc3cc4ccccc4nc3Cl)c2cc1F
InChIInChI=1S/C34H32ClFN4O6S/c1-19-14-24-27(16-25(19)36)40(17-21-15-20-8-5-6-10-26(20)37-30(21)35)29(31(41)38-47(44,45)22-11-12-22)28(24)23-9-7-13-39(32(23)42)18-46-33(43)34(2,3)4/h5-10,13-16,22H,11-12,17-18H2,1-4H3,(H,38,41)
InChIKeyOLTGILMQHRZCFQ-UHFFFAOYSA-N
XLogP5.94
TPSA129.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.17
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [3-[1-[(2-chloroquinolin-3-yl)methyl]-2-(cyclopropylsulfonylcarbamoyl)-6-fluoro-5-methylindol-3-yl]-2-oxo-1-pyridinyl]methyl 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[1-[(2-chloroquinolin-3-yl)methyl]-2-(cyclopropylsulfonylcarbamoyl)-6-fluoro-5-methylindol-3-yl]-2-oxo-1-pyridinyl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [3-[1-[(2-chloroquinolin-3-yl)methyl]-2-(cyclopropylsulfonylcarbamoyl)-6-fluoro-5-methylindol-3-yl]-2-oxo-1-pyridinyl]methyl 2,2-dimethylpropanoate (CID 58132359) is [3-[1-[(2-chloroquinolin-3-yl)methyl]-2-(cyclopropylsulfonylcarbamoyl)-6-fluoro-5-methylindol-3-yl]-2-oxo-1-pyridinyl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [3-[1-[(2-chloroquinolin-3-yl)methyl]-2-(cyclopropylsulfonylcarbamoyl)-6-fluoro-5-methylindol-3-yl]-2-oxo-1-pyridinyl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [3-[1-[(2-chloroquinolin-3-yl)methyl]-2-(cyclopropylsulfonylcarbamoyl)-6-fluoro-5-methylindol-3-yl]-2-oxo-1-pyridinyl]methyl 2,2-dimethylpropanoate is Cc1cc2c(-c3cccn(COC(=O)C(C)(C)C)c3=O)c(C(=O)NS(=O)(=O)C3CC3)n(Cc3cc4ccccc4nc3Cl)c2cc1F.
What is the InChIKey of [3-[1-[(2-chloroquinolin-3-yl)methyl]-2-(cyclopropylsulfonylcarbamoyl)-6-fluoro-5-methylindol-3-yl]-2-oxo-1-pyridinyl]methyl 2,2-dimethylpropanoate?
The InChIKey is OLTGILMQHRZCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32ClFN4O6S/c1-19-14-24-27(16-25(19)36)40(17-21-15-20-8-5-6-10-26(20)37-30(21)35)29(31(41)38-47(44,45)22-11-12-22)28(24)23-9-7-13-39(32(23)42)18-46-33(43)34(2,3)4/h5-10,13-16,22H,11-12,17-18H2,1-4H3,(H,38,41).
What are the key properties of [3-[1-[(2-chloroquinolin-3-yl)methyl]-2-(cyclopropylsulfonylcarbamoyl)-6-fluoro-5-methylindol-3-yl]-2-oxo-1-pyridinyl]methyl 2,2-dimethylpropanoate?
[3-[1-[(2-chloroquinolin-3-yl)methyl]-2-(cyclopropylsulfonylcarbamoyl)-6-fluoro-5-methylindol-3-yl]-2-oxo-1-pyridinyl]methyl 2,2-dimethylpropanoate has a molecular weight of 679.17 g/mol, XLogP of 5.94, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-[(2-chloroquinolin-3-yl)methyl]-2-(cyclopropylsulfonylcarbamoyl)-6-fluoro-5-methylindol-3-yl]-2-oxo-1-pyridinyl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 58132359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).