2-(3-aminophenyl)sulfonyl-1-[5-ethyl-1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)indol-2-yl]ethanone

C31H28FN3O4S — CID 58132677

IUPAC2-(3-aminophenyl)sulfonyl-1-[5-ethyl-1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)indol-2-yl]ethanone
SMILESCCc1ccc2c(c1)c(-c1cccnc1OC)c(C(=O)CS(=O)(=O)c1cccc(N)c1)n2Cc1ccccc1F
InChIInChI=1S/C31H28FN3O4S/c1-3-20-13-14-27-25(16-20)29(24-11-7-15-34-31(24)39-2)30(35(27)18-21-8-4-5-12-26(21)32)28(36)19-40(37,38)23-10-6-9-22(33)17-23/h4-17H,3,18-19,33H2,1-2H3
InChIKeyLRRXGACHLMXMPU-UHFFFAOYSA-N
MW557.65 g/mol
LogP5.70
Rot. Bonds9

About 2-(3-aminophenyl)sulfonyl-1-[5-ethyl-1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)indol-2-yl]ethanone

2-(3-aminophenyl)sulfonyl-1-[5-ethyl-1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)indol-2-yl]ethanone (PubChem CID 58132677) has the molecular formula C31H28FN3O4S and a molecular weight of 557.65 g/mol. Its IUPAC name is 2-(3-aminophenyl)sulfonyl-1-[5-ethyl-1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)indol-2-yl]ethanone.

Molecular Properties

Compound Name2-(3-aminophenyl)sulfonyl-1-[5-ethyl-1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)indol-2-yl]ethanone
PubChem CID58132677
Molecular FormulaC31H28FN3O4S
Molecular Weight557.65 g/mol
Exact Mass557.18
IUPAC Name2-(3-aminophenyl)sulfonyl-1-[5-ethyl-1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)indol-2-yl]ethanone
SMILESCCc1ccc2c(c1)c(-c1cccnc1OC)c(C(=O)CS(=O)(=O)c1cccc(N)c1)n2Cc1ccccc1F
InChIInChI=1S/C31H28FN3O4S/c1-3-20-13-14-27-25(16-20)29(24-11-7-15-34-31(24)39-2)30(35(27)18-21-8-4-5-12-26(21)32)28(36)19-40(37,38)23-10-6-9-22(33)17-23/h4-17H,3,18-19,33H2,1-2H3
InChIKeyLRRXGACHLMXMPU-UHFFFAOYSA-N
XLogP5.70
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.65
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)sulfonyl-1-[5-ethyl-1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)indol-2-yl]ethanone?
The IUPAC name of 2-(3-aminophenyl)sulfonyl-1-[5-ethyl-1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)indol-2-yl]ethanone (CID 58132677) is 2-(3-aminophenyl)sulfonyl-1-[5-ethyl-1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)indol-2-yl]ethanone.
What is the SMILES notation for 2-(3-aminophenyl)sulfonyl-1-[5-ethyl-1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)indol-2-yl]ethanone?
The canonical SMILES for 2-(3-aminophenyl)sulfonyl-1-[5-ethyl-1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)indol-2-yl]ethanone is CCc1ccc2c(c1)c(-c1cccnc1OC)c(C(=O)CS(=O)(=O)c1cccc(N)c1)n2Cc1ccccc1F.
What is the InChIKey of 2-(3-aminophenyl)sulfonyl-1-[5-ethyl-1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)indol-2-yl]ethanone?
The InChIKey is LRRXGACHLMXMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN3O4S/c1-3-20-13-14-27-25(16-20)29(24-11-7-15-34-31(24)39-2)30(35(27)18-21-8-4-5-12-26(21)32)28(36)19-40(37,38)23-10-6-9-22(33)17-23/h4-17H,3,18-19,33H2,1-2H3.
What are the key properties of 2-(3-aminophenyl)sulfonyl-1-[5-ethyl-1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)indol-2-yl]ethanone?
2-(3-aminophenyl)sulfonyl-1-[5-ethyl-1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)indol-2-yl]ethanone has a molecular weight of 557.65 g/mol, XLogP of 5.70, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)sulfonyl-1-[5-ethyl-1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)indol-2-yl]ethanone is sourced from PubChem (CID 58132677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).