5-N-[(2-chlorophenyl)methyl]-1-N'-cyclopropyl-1-(4-fluorophenyl)sulfonyl-2-methylspiro[2H-indole-3,4'-piperidine]-1',5-dicarboxamide

C31H32ClFN4O4S — CID 118179131

IUPAC5-N-[(2-chlorophenyl)methyl]-1-N'-cyclopropyl-1-(4-fluorophenyl)sulfonyl-2-methylspiro[2H-indole-3,4'-piperidine]-1',5-dicarboxamide
SMILESCC1N(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(=O)NCc3ccccc3Cl)cc2C12CCN(C(=O)NC1CC1)CC2
InChIInChI=1S/C31H32ClFN4O4S/c1-20-31(14-16-36(17-15-31)30(39)35-24-9-10-24)26-18-21(29(38)34-19-22-4-2-3-5-27(22)32)6-13-28(26)37(20)42(40,41)25-11-7-23(33)8-12-25/h2-8,11-13,18,20,24H,9-10,14-17,19H2,1H3,(H,34,38)(H,35,39)
InChIKeyLDHQXWKKQCDUGZ-UHFFFAOYSA-N
MW611.14 g/mol
LogP5.21
Rot. Bonds6

About 5-N-[(2-chlorophenyl)methyl]-1-N'-cyclopropyl-1-(4-fluorophenyl)sulfonyl-2-methylspiro[2H-indole-3,4'-piperidine]-1',5-dicarboxamide

5-N-[(2-chlorophenyl)methyl]-1-N'-cyclopropyl-1-(4-fluorophenyl)sulfonyl-2-methylspiro[2H-indole-3,4'-piperidine]-1',5-dicarboxamide (PubChem CID 118179131) has the molecular formula C31H32ClFN4O4S and a molecular weight of 611.14 g/mol. Its IUPAC name is 5-N-[(2-chlorophenyl)methyl]-1-N'-cyclopropyl-1-(4-fluorophenyl)sulfonyl-2-methylspiro[2H-indole-3,4'-piperidine]-1',5-dicarboxamide.

Molecular Properties

Compound Name5-N-[(2-chlorophenyl)methyl]-1-N'-cyclopropyl-1-(4-fluorophenyl)sulfonyl-2-methylspiro[2H-indole-3,4'-piperidine]-1',5-dicarboxamide
PubChem CID118179131
Molecular FormulaC31H32ClFN4O4S
Molecular Weight611.14 g/mol
Exact Mass610.18
IUPAC Name5-N-[(2-chlorophenyl)methyl]-1-N'-cyclopropyl-1-(4-fluorophenyl)sulfonyl-2-methylspiro[2H-indole-3,4'-piperidine]-1',5-dicarboxamide
SMILESCC1N(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(=O)NCc3ccccc3Cl)cc2C12CCN(C(=O)NC1CC1)CC2
InChIInChI=1S/C31H32ClFN4O4S/c1-20-31(14-16-36(17-15-31)30(39)35-24-9-10-24)26-18-21(29(38)34-19-22-4-2-3-5-27(22)32)6-13-28(26)37(20)42(40,41)25-11-7-23(33)8-12-25/h2-8,11-13,18,20,24H,9-10,14-17,19H2,1H3,(H,34,38)(H,35,39)
InChIKeyLDHQXWKKQCDUGZ-UHFFFAOYSA-N
XLogP5.21
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.14
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-N-[(2-chlorophenyl)methyl]-1-N'-cyclopropyl-1-(4-fluorophenyl)sulfonyl-2-methylspiro[2H-indole-3,4'-piperidine]-1',5-dicarboxamide?
The IUPAC name of 5-N-[(2-chlorophenyl)methyl]-1-N'-cyclopropyl-1-(4-fluorophenyl)sulfonyl-2-methylspiro[2H-indole-3,4'-piperidine]-1',5-dicarboxamide (CID 118179131) is 5-N-[(2-chlorophenyl)methyl]-1-N'-cyclopropyl-1-(4-fluorophenyl)sulfonyl-2-methylspiro[2H-indole-3,4'-piperidine]-1',5-dicarboxamide.
What is the SMILES notation for 5-N-[(2-chlorophenyl)methyl]-1-N'-cyclopropyl-1-(4-fluorophenyl)sulfonyl-2-methylspiro[2H-indole-3,4'-piperidine]-1',5-dicarboxamide?
The canonical SMILES for 5-N-[(2-chlorophenyl)methyl]-1-N'-cyclopropyl-1-(4-fluorophenyl)sulfonyl-2-methylspiro[2H-indole-3,4'-piperidine]-1',5-dicarboxamide is CC1N(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(=O)NCc3ccccc3Cl)cc2C12CCN(C(=O)NC1CC1)CC2.
What is the InChIKey of 5-N-[(2-chlorophenyl)methyl]-1-N'-cyclopropyl-1-(4-fluorophenyl)sulfonyl-2-methylspiro[2H-indole-3,4'-piperidine]-1',5-dicarboxamide?
The InChIKey is LDHQXWKKQCDUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClFN4O4S/c1-20-31(14-16-36(17-15-31)30(39)35-24-9-10-24)26-18-21(29(38)34-19-22-4-2-3-5-27(22)32)6-13-28(26)37(20)42(40,41)25-11-7-23(33)8-12-25/h2-8,11-13,18,20,24H,9-10,14-17,19H2,1H3,(H,34,38)(H,35,39).
What are the key properties of 5-N-[(2-chlorophenyl)methyl]-1-N'-cyclopropyl-1-(4-fluorophenyl)sulfonyl-2-methylspiro[2H-indole-3,4'-piperidine]-1',5-dicarboxamide?
5-N-[(2-chlorophenyl)methyl]-1-N'-cyclopropyl-1-(4-fluorophenyl)sulfonyl-2-methylspiro[2H-indole-3,4'-piperidine]-1',5-dicarboxamide has a molecular weight of 611.14 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(2-chlorophenyl)methyl]-1-N'-cyclopropyl-1-(4-fluorophenyl)sulfonyl-2-methylspiro[2H-indole-3,4'-piperidine]-1',5-dicarboxamide is sourced from PubChem (CID 118179131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).