6-chloro-3-(3-ethoxycarbonyl-4-fluoro-N-sulfinoanilino)-5-fluoro-1-phenylindole

C23H17ClF2N2O4S — CID 175396270

IUPAC6-chloro-3-(3-ethoxycarbonyl-4-fluoro-N-sulfinoanilino)-5-fluoro-1-phenylindole
SMILESCCOC(=O)c1cc(N(c2cn(-c3ccccc3)c3cc(Cl)c(F)cc23)S(=O)O)ccc1F
InChIInChI=1S/C23H17ClF2N2O4S/c1-2-32-23(29)16-10-15(8-9-19(16)25)28(33(30)31)22-13-27(14-6-4-3-5-7-14)21-12-18(24)20(26)11-17(21)22/h3-13H,2H2,1H3,(H,30,31)
InChIKeyNCMDVPSLPNAWPT-UHFFFAOYSA-N
MW490.92 g/mol
LogP6.01
Rot. Bonds6

About 6-chloro-3-(3-ethoxycarbonyl-4-fluoro-N-sulfinoanilino)-5-fluoro-1-phenylindole

6-chloro-3-(3-ethoxycarbonyl-4-fluoro-N-sulfinoanilino)-5-fluoro-1-phenylindole (PubChem CID 175396270) has the molecular formula C23H17ClF2N2O4S and a molecular weight of 490.92 g/mol. Its IUPAC name is 6-chloro-3-(3-ethoxycarbonyl-4-fluoro-N-sulfinoanilino)-5-fluoro-1-phenylindole.

Molecular Properties

Compound Name6-chloro-3-(3-ethoxycarbonyl-4-fluoro-N-sulfinoanilino)-5-fluoro-1-phenylindole
PubChem CID175396270
Molecular FormulaC23H17ClF2N2O4S
Molecular Weight490.92 g/mol
Exact Mass490.06
IUPAC Name6-chloro-3-(3-ethoxycarbonyl-4-fluoro-N-sulfinoanilino)-5-fluoro-1-phenylindole
SMILESCCOC(=O)c1cc(N(c2cn(-c3ccccc3)c3cc(Cl)c(F)cc23)S(=O)O)ccc1F
InChIInChI=1S/C23H17ClF2N2O4S/c1-2-32-23(29)16-10-15(8-9-19(16)25)28(33(30)31)22-13-27(14-6-4-3-5-7-14)21-12-18(24)20(26)11-17(21)22/h3-13H,2H2,1H3,(H,30,31)
InChIKeyNCMDVPSLPNAWPT-UHFFFAOYSA-N
XLogP6.01
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.92
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-3-(5-ethoxycarbonyl-2-fluoro-N-sulfinoanilino)-5-fluoro-1-heptylindole
CID 175396268
ethyl 6-chloro-5-fluoro-1-phenylindole-2-carboxylate
CID 155377277
ethyl 1-benzyl-7-chloro-6-fluoro-2-methylsulfinyl-4-oxoquinoline-3-carboxylate
CID 53415340
ethyl 1-butan-2-yl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylate
CID 53416057
diethyl 2-(3-ethoxycarbonyl-6,8-difluoro-4-oxo-1-phenylquinolin-7-yl)propanedioate
CID 22167213
ethyl 7-acetyl-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylate
CID 70395461
ethyl 4-chloro-2-(difluoromethoxy)-5-fluorobenzoate
CID 171005077
ethyl 4-[3-(2-fluorobenzoyl)indol-1-yl]benzoate
CID 118142028
ethyl 7-chloro-6-fluoro-1-formamido-4-oxoquinoline-3-carboxylate
CID 3021289
ethyl 2-fluoro-5-methylbenzoate;2-fluoro-5-methylbenzoic acid
CID 158020470
ethyl 5-(3-bromopropanoyl)-2-fluorobenzoate
CID 134645095
diethyl 3-hydroxy-1-phenylpyrrole-2,4-dicarboxylate
CID 71370863

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(3-ethoxycarbonyl-4-fluoro-N-sulfinoanilino)-5-fluoro-1-phenylindole?
The IUPAC name of 6-chloro-3-(3-ethoxycarbonyl-4-fluoro-N-sulfinoanilino)-5-fluoro-1-phenylindole (CID 175396270) is 6-chloro-3-(3-ethoxycarbonyl-4-fluoro-N-sulfinoanilino)-5-fluoro-1-phenylindole.
What is the SMILES notation for 6-chloro-3-(3-ethoxycarbonyl-4-fluoro-N-sulfinoanilino)-5-fluoro-1-phenylindole?
The canonical SMILES for 6-chloro-3-(3-ethoxycarbonyl-4-fluoro-N-sulfinoanilino)-5-fluoro-1-phenylindole is CCOC(=O)c1cc(N(c2cn(-c3ccccc3)c3cc(Cl)c(F)cc23)S(=O)O)ccc1F.
What is the InChIKey of 6-chloro-3-(3-ethoxycarbonyl-4-fluoro-N-sulfinoanilino)-5-fluoro-1-phenylindole?
The InChIKey is NCMDVPSLPNAWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF2N2O4S/c1-2-32-23(29)16-10-15(8-9-19(16)25)28(33(30)31)22-13-27(14-6-4-3-5-7-14)21-12-18(24)20(26)11-17(21)22/h3-13H,2H2,1H3,(H,30,31).
What are the key properties of 6-chloro-3-(3-ethoxycarbonyl-4-fluoro-N-sulfinoanilino)-5-fluoro-1-phenylindole?
6-chloro-3-(3-ethoxycarbonyl-4-fluoro-N-sulfinoanilino)-5-fluoro-1-phenylindole has a molecular weight of 490.92 g/mol, XLogP of 6.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(3-ethoxycarbonyl-4-fluoro-N-sulfinoanilino)-5-fluoro-1-phenylindole is sourced from PubChem (CID 175396270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).