6-chloro-3-(5-ethoxycarbonyl-2-fluoro-N-sulfinoanilino)-5-fluoro-1-heptylindole

C24H27ClF2N2O4S — CID 175396268

IUPAC6-chloro-3-(5-ethoxycarbonyl-2-fluoro-N-sulfinoanilino)-5-fluoro-1-heptylindole
SMILESCCCCCCCn1cc(N(c2cc(C(=O)OCC)ccc2F)S(=O)O)c2cc(F)c(Cl)cc21
InChIInChI=1S/C24H27ClF2N2O4S/c1-3-5-6-7-8-11-28-15-23(17-13-20(27)18(25)14-21(17)28)29(34(31)32)22-12-16(9-10-19(22)26)24(30)33-4-2/h9-10,12-15H,3-8,11H2,1-2H3,(H,31,32)
InChIKeyYHACMOFSOXADCE-UHFFFAOYSA-N
MW513.01 g/mol
LogP6.99
Rot. Bonds11

About 6-chloro-3-(5-ethoxycarbonyl-2-fluoro-N-sulfinoanilino)-5-fluoro-1-heptylindole

6-chloro-3-(5-ethoxycarbonyl-2-fluoro-N-sulfinoanilino)-5-fluoro-1-heptylindole (PubChem CID 175396268) has the molecular formula C24H27ClF2N2O4S and a molecular weight of 513.01 g/mol. Its IUPAC name is 6-chloro-3-(5-ethoxycarbonyl-2-fluoro-N-sulfinoanilino)-5-fluoro-1-heptylindole.

Molecular Properties

Compound Name6-chloro-3-(5-ethoxycarbonyl-2-fluoro-N-sulfinoanilino)-5-fluoro-1-heptylindole
PubChem CID175396268
Molecular FormulaC24H27ClF2N2O4S
Molecular Weight513.01 g/mol
Exact Mass512.13
IUPAC Name6-chloro-3-(5-ethoxycarbonyl-2-fluoro-N-sulfinoanilino)-5-fluoro-1-heptylindole
SMILESCCCCCCCn1cc(N(c2cc(C(=O)OCC)ccc2F)S(=O)O)c2cc(F)c(Cl)cc21
InChIInChI=1S/C24H27ClF2N2O4S/c1-3-5-6-7-8-11-28-15-23(17-13-20(27)18(25)14-21(17)28)29(34(31)32)22-12-16(9-10-19(22)26)24(30)33-4-2/h9-10,12-15H,3-8,11H2,1-2H3,(H,31,32)
InChIKeyYHACMOFSOXADCE-UHFFFAOYSA-N
XLogP6.99
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.01
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-3-(3-ethoxycarbonyl-4-fluoro-N-sulfinoanilino)-5-fluoro-1-phenylindole
CID 175396270
4-chloro-5-(4-ethoxycarbonyl-2-fluoro-N-sulfinoanilino)-2-methylpyridine
CID 175193399
1-[5-chloro-2-(2-hydroxypropyl)-N-sulfinoanilino]-4-ethoxycarbonyl-2-fluorobenzene
CID 175200275
5-ethoxycarbonyl-2-fluorobenzenesulfinic acid
CID 165453657
7-chloro-6-fluoro-4-oxo-1-pentylquinoline-3-carboxylic acid
CID 70388176
butyl 3-chloro-4-fluorobenzoate
CID 79020284
butyl 4-chloro-3-fluorobenzoate
CID 107989502
tetradecyl 3,4-difluorobenzoate
CID 91717371
(4-chloro-2,5-difluorophenyl)-(4-ethoxycarbonyl-2-fluorophenyl)sulfamic acid
CID 175441015
ethyl 3-(dimethylamino)-4-pentylbenzoate
CID 70815277
ethyl 3-butyl-1-methylindole-5-carboxylate
CID 21086101
ethyl 4-(4-chlorophenyl)-2-methylpyrazolo[3,4-b]indole-7-carboxylate
CID 157037273

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(5-ethoxycarbonyl-2-fluoro-N-sulfinoanilino)-5-fluoro-1-heptylindole?
The IUPAC name of 6-chloro-3-(5-ethoxycarbonyl-2-fluoro-N-sulfinoanilino)-5-fluoro-1-heptylindole (CID 175396268) is 6-chloro-3-(5-ethoxycarbonyl-2-fluoro-N-sulfinoanilino)-5-fluoro-1-heptylindole.
What is the SMILES notation for 6-chloro-3-(5-ethoxycarbonyl-2-fluoro-N-sulfinoanilino)-5-fluoro-1-heptylindole?
The canonical SMILES for 6-chloro-3-(5-ethoxycarbonyl-2-fluoro-N-sulfinoanilino)-5-fluoro-1-heptylindole is CCCCCCCn1cc(N(c2cc(C(=O)OCC)ccc2F)S(=O)O)c2cc(F)c(Cl)cc21.
What is the InChIKey of 6-chloro-3-(5-ethoxycarbonyl-2-fluoro-N-sulfinoanilino)-5-fluoro-1-heptylindole?
The InChIKey is YHACMOFSOXADCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClF2N2O4S/c1-3-5-6-7-8-11-28-15-23(17-13-20(27)18(25)14-21(17)28)29(34(31)32)22-12-16(9-10-19(22)26)24(30)33-4-2/h9-10,12-15H,3-8,11H2,1-2H3,(H,31,32).
What are the key properties of 6-chloro-3-(5-ethoxycarbonyl-2-fluoro-N-sulfinoanilino)-5-fluoro-1-heptylindole?
6-chloro-3-(5-ethoxycarbonyl-2-fluoro-N-sulfinoanilino)-5-fluoro-1-heptylindole has a molecular weight of 513.01 g/mol, XLogP of 6.99, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(5-ethoxycarbonyl-2-fluoro-N-sulfinoanilino)-5-fluoro-1-heptylindole is sourced from PubChem (CID 175396268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).