5-chloro-6-fluoro-1-methyl-N-[(2E,4E)-5-methylsulfonylhexa-2,4-dien-2-yl]indole-2-carboxamide

C17H18ClFN2O3S — CID 130420489

IUPAC5-chloro-6-fluoro-1-methyl-N-[(2E,4E)-5-methylsulfonylhexa-2,4-dien-2-yl]indole-2-carboxamide
SMILESC/C(=C\C=C(/C)S(C)(=O)=O)NC(=O)c1cc2cc(Cl)c(F)cc2n1C
InChIInChI=1S/C17H18ClFN2O3S/c1-10(5-6-11(2)25(4,23)24)20-17(22)16-8-12-7-13(18)14(19)9-15(12)21(16)3/h5-9H,1-4H3,(H,20,22)/b10-5+,11-6+
InChIKeyXYPJZZMRHWNZNN-YOYBCKCWSA-N
MW384.86 g/mol
LogP3.55
Rot. Bonds4

About 5-chloro-6-fluoro-1-methyl-N-[(2E,4E)-5-methylsulfonylhexa-2,4-dien-2-yl]indole-2-carboxamide

5-chloro-6-fluoro-1-methyl-N-[(2E,4E)-5-methylsulfonylhexa-2,4-dien-2-yl]indole-2-carboxamide (PubChem CID 130420489) has the molecular formula C17H18ClFN2O3S and a molecular weight of 384.86 g/mol. Its IUPAC name is 5-chloro-6-fluoro-1-methyl-N-[(2E,4E)-5-methylsulfonylhexa-2,4-dien-2-yl]indole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-6-fluoro-1-methyl-N-[(2E,4E)-5-methylsulfonylhexa-2,4-dien-2-yl]indole-2-carboxamide
PubChem CID130420489
Molecular FormulaC17H18ClFN2O3S
Molecular Weight384.86 g/mol
Exact Mass384.07
IUPAC Name5-chloro-6-fluoro-1-methyl-N-[(2E,4E)-5-methylsulfonylhexa-2,4-dien-2-yl]indole-2-carboxamide
SMILESC/C(=C\C=C(/C)S(C)(=O)=O)NC(=O)c1cc2cc(Cl)c(F)cc2n1C
InChIInChI=1S/C17H18ClFN2O3S/c1-10(5-6-11(2)25(4,23)24)20-17(22)16-8-12-7-13(18)14(19)9-15(12)21(16)3/h5-9H,1-4H3,(H,20,22)/b10-5+,11-6+
InChIKeyXYPJZZMRHWNZNN-YOYBCKCWSA-N
XLogP3.55
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 90676828
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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-fluoro-1-methyl-N-[(2E,4E)-5-methylsulfonylhexa-2,4-dien-2-yl]indole-2-carboxamide?
The IUPAC name of 5-chloro-6-fluoro-1-methyl-N-[(2E,4E)-5-methylsulfonylhexa-2,4-dien-2-yl]indole-2-carboxamide (CID 130420489) is 5-chloro-6-fluoro-1-methyl-N-[(2E,4E)-5-methylsulfonylhexa-2,4-dien-2-yl]indole-2-carboxamide.
What is the SMILES notation for 5-chloro-6-fluoro-1-methyl-N-[(2E,4E)-5-methylsulfonylhexa-2,4-dien-2-yl]indole-2-carboxamide?
The canonical SMILES for 5-chloro-6-fluoro-1-methyl-N-[(2E,4E)-5-methylsulfonylhexa-2,4-dien-2-yl]indole-2-carboxamide is C/C(=C\C=C(/C)S(C)(=O)=O)NC(=O)c1cc2cc(Cl)c(F)cc2n1C.
What is the InChIKey of 5-chloro-6-fluoro-1-methyl-N-[(2E,4E)-5-methylsulfonylhexa-2,4-dien-2-yl]indole-2-carboxamide?
The InChIKey is XYPJZZMRHWNZNN-YOYBCKCWSA-N. The full InChI is InChI=1S/C17H18ClFN2O3S/c1-10(5-6-11(2)25(4,23)24)20-17(22)16-8-12-7-13(18)14(19)9-15(12)21(16)3/h5-9H,1-4H3,(H,20,22)/b10-5+,11-6+.
What are the key properties of 5-chloro-6-fluoro-1-methyl-N-[(2E,4E)-5-methylsulfonylhexa-2,4-dien-2-yl]indole-2-carboxamide?
5-chloro-6-fluoro-1-methyl-N-[(2E,4E)-5-methylsulfonylhexa-2,4-dien-2-yl]indole-2-carboxamide has a molecular weight of 384.86 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-fluoro-1-methyl-N-[(2E,4E)-5-methylsulfonylhexa-2,4-dien-2-yl]indole-2-carboxamide is sourced from PubChem (CID 130420489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).