benzyl 5-bromo-2-cyclopropyl-6-fluoro-1-(4-fluorophenyl)sulfinylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate

C29H27BrF2N2O3S — CID 144865031

IUPACbenzyl 5-bromo-2-cyclopropyl-6-fluoro-1-(4-fluorophenyl)sulfinylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC2(CC1)c1cc(Br)c(F)cc1N(S(=O)c1ccc(F)cc1)C2C1CC1
InChIInChI=1S/C29H27BrF2N2O3S/c30-24-16-23-26(17-25(24)32)34(38(36)22-10-8-21(31)9-11-22)27(20-6-7-20)29(23)12-14-33(15-13-29)28(35)37-18-19-4-2-1-3-5-19/h1-5,8-11,16-17,20,27H,6-7,12-15,18H2
InChIKeyDARWAVUTAIIKQQ-UHFFFAOYSA-N
MW601.51 g/mol
LogP6.72
Rot. Bonds5

About benzyl 5-bromo-2-cyclopropyl-6-fluoro-1-(4-fluorophenyl)sulfinylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate

benzyl 5-bromo-2-cyclopropyl-6-fluoro-1-(4-fluorophenyl)sulfinylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate (PubChem CID 144865031) has the molecular formula C29H27BrF2N2O3S and a molecular weight of 601.51 g/mol. Its IUPAC name is benzyl 5-bromo-2-cyclopropyl-6-fluoro-1-(4-fluorophenyl)sulfinylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Namebenzyl 5-bromo-2-cyclopropyl-6-fluoro-1-(4-fluorophenyl)sulfinylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate
PubChem CID144865031
Molecular FormulaC29H27BrF2N2O3S
Molecular Weight601.51 g/mol
Exact Mass600.09
IUPAC Namebenzyl 5-bromo-2-cyclopropyl-6-fluoro-1-(4-fluorophenyl)sulfinylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC2(CC1)c1cc(Br)c(F)cc1N(S(=O)c1ccc(F)cc1)C2C1CC1
InChIInChI=1S/C29H27BrF2N2O3S/c30-24-16-23-26(17-25(24)32)34(38(36)22-10-8-21(31)9-11-22)27(20-6-7-20)29(23)12-14-33(15-13-29)28(35)37-18-19-4-2-1-3-5-19/h1-5,8-11,16-17,20,27H,6-7,12-15,18H2
InChIKeyDARWAVUTAIIKQQ-UHFFFAOYSA-N
XLogP6.72
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.51
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 6-bromo-7-fluoro-2-(4-fluorophenyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590041
benzyl 4-(4-fluorophenyl)-4-(2-oxopyrrolidin-3-yl)piperidine-1-carboxylate
CID 141232936
benzyl 7-bromo-6-fluoro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
CID 178030777
benzyl 3-cyclopropyl-4-(4-fluorophenyl)piperazine-1-carboxylate
CID 171770647
benzyl 6-bromospiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate
CID 22490355
benzyl 4-fluoro-2-propan-2-ylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate
CID 123327952
benzyl (4R)-1-oxo-4-phenyl-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 124560426
benzyl piperidine-1-carboxylate;1-bromo-2-fluorobenzene
CID 143436152
benzyl 8-(bromomethyl)-2-azaspiro[4.4]nonane-2-carboxylate
CID 71650616
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 5-(4-fluorophenyl)sulfanylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate
CID 71246037
benzyl 4-[(4-fluoroanilino)methyl]piperidine-1-carboxylate
CID 170459932

Frequently Asked Questions

What is the IUPAC name of benzyl 5-bromo-2-cyclopropyl-6-fluoro-1-(4-fluorophenyl)sulfinylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate?
The IUPAC name of benzyl 5-bromo-2-cyclopropyl-6-fluoro-1-(4-fluorophenyl)sulfinylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate (CID 144865031) is benzyl 5-bromo-2-cyclopropyl-6-fluoro-1-(4-fluorophenyl)sulfinylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for benzyl 5-bromo-2-cyclopropyl-6-fluoro-1-(4-fluorophenyl)sulfinylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate?
The canonical SMILES for benzyl 5-bromo-2-cyclopropyl-6-fluoro-1-(4-fluorophenyl)sulfinylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate is O=C(OCc1ccccc1)N1CCC2(CC1)c1cc(Br)c(F)cc1N(S(=O)c1ccc(F)cc1)C2C1CC1.
What is the InChIKey of benzyl 5-bromo-2-cyclopropyl-6-fluoro-1-(4-fluorophenyl)sulfinylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate?
The InChIKey is DARWAVUTAIIKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27BrF2N2O3S/c30-24-16-23-26(17-25(24)32)34(38(36)22-10-8-21(31)9-11-22)27(20-6-7-20)29(23)12-14-33(15-13-29)28(35)37-18-19-4-2-1-3-5-19/h1-5,8-11,16-17,20,27H,6-7,12-15,18H2.
What are the key properties of benzyl 5-bromo-2-cyclopropyl-6-fluoro-1-(4-fluorophenyl)sulfinylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate?
benzyl 5-bromo-2-cyclopropyl-6-fluoro-1-(4-fluorophenyl)sulfinylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate has a molecular weight of 601.51 g/mol, XLogP of 6.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-bromo-2-cyclopropyl-6-fluoro-1-(4-fluorophenyl)sulfinylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 144865031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).