2-[1-(4-methoxyphenyl)sulfonyl-2-methyl-5-[(2-methylphenyl)methylcarbamoyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]acetic acid

C31H35N3O6S — CID 118179140

IUPAC2-[1-(4-methoxyphenyl)sulfonyl-2-methyl-5-[(2-methylphenyl)methylcarbamoyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]acetic acid
SMILESCOc1ccc(S(=O)(=O)N2c3ccc(C(=O)NCc4ccccc4C)cc3C3(CCN(CC(=O)O)CC3)C2C)cc1
InChIInChI=1S/C31H35N3O6S/c1-21-6-4-5-7-24(21)19-32-30(37)23-8-13-28-27(18-23)31(14-16-33(17-15-31)20-29(35)36)22(2)34(28)41(38,39)26-11-9-25(40-3)10-12-26/h4-13,18,22H,14-17,19-20H2,1-3H3,(H,32,37)(H,35,36)
InChIKeyVILPHPIZWUIIBC-UHFFFAOYSA-N
MW577.70 g/mol
LogP3.95
Rot. Bonds8

About 2-[1-(4-methoxyphenyl)sulfonyl-2-methyl-5-[(2-methylphenyl)methylcarbamoyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]acetic acid

2-[1-(4-methoxyphenyl)sulfonyl-2-methyl-5-[(2-methylphenyl)methylcarbamoyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]acetic acid (PubChem CID 118179140) has the molecular formula C31H35N3O6S and a molecular weight of 577.70 g/mol. Its IUPAC name is 2-[1-(4-methoxyphenyl)sulfonyl-2-methyl-5-[(2-methylphenyl)methylcarbamoyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-methoxyphenyl)sulfonyl-2-methyl-5-[(2-methylphenyl)methylcarbamoyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]acetic acid
PubChem CID118179140
Molecular FormulaC31H35N3O6S
Molecular Weight577.70 g/mol
Exact Mass577.22
IUPAC Name2-[1-(4-methoxyphenyl)sulfonyl-2-methyl-5-[(2-methylphenyl)methylcarbamoyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]acetic acid
SMILESCOc1ccc(S(=O)(=O)N2c3ccc(C(=O)NCc4ccccc4C)cc3C3(CCN(CC(=O)O)CC3)C2C)cc1
InChIInChI=1S/C31H35N3O6S/c1-21-6-4-5-7-24(21)19-32-30(37)23-8-13-28-27(18-23)31(14-16-33(17-15-31)20-29(35)36)22(2)34(28)41(38,39)26-11-9-25(40-3)10-12-26/h4-13,18,22H,14-17,19-20H2,1-3H3,(H,32,37)(H,35,36)
InChIKeyVILPHPIZWUIIBC-UHFFFAOYSA-N
XLogP3.95
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.70
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2-cyanophenyl)methyl]-1-(4-methoxyphenyl)sulfonyl-2-methylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
CID 118167667
1-(4-methoxyphenyl)sulfonyl-2-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,4'-piperidine]-5-carboxamide
CID 118179052
5-N-[(2-chlorophenyl)methyl]-1-N'-cyclopropyl-1-(4-fluorophenyl)sulfonyl-2-methylspiro[2H-indole-3,4'-piperidine]-1',5-dicarboxamide
CID 118179131
ethyl 2-[5-[(2-chlorophenyl)methylcarbamoyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl]-2-oxoacetate
CID 118179223
1'-acetyl-2-cyclopropyl-N-[[2-(difluoromethyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
CID 154358302
1'-acetyl-N-[(2-chloro-4-fluorophenyl)methyl]-1-(4-fluorophenyl)sulfonyl-2-propan-2-ylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
CID 144865019
3-[5-[(2-chlorophenyl)methylcarbamoyl]-1',1'-dioxo-2-prop-2-enylspiro[2H-indole-3,4'-thiane]-1-yl]sulfonylbenzoic acid
CID 71667831
(2S)-4-(4-methoxyphenyl)sulfonyl-7-methyl-N-[(2-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080985
2-cyclopropyl-N-[[2-(difluoromethyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide
CID 71665933
2-cyclopropyl-N-[(3-fluoro-2-pyridinyl)methyl]-1-(3-methoxyphenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide
CID 71667681
2-cyclopropyl-1-(3-methoxyphenyl)sulfonyl-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide
CID 142721553
2-methoxy-N-[(2-methylphenyl)methyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 28590884

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methoxyphenyl)sulfonyl-2-methyl-5-[(2-methylphenyl)methylcarbamoyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]acetic acid?
The IUPAC name of 2-[1-(4-methoxyphenyl)sulfonyl-2-methyl-5-[(2-methylphenyl)methylcarbamoyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]acetic acid (CID 118179140) is 2-[1-(4-methoxyphenyl)sulfonyl-2-methyl-5-[(2-methylphenyl)methylcarbamoyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-methoxyphenyl)sulfonyl-2-methyl-5-[(2-methylphenyl)methylcarbamoyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]acetic acid?
The canonical SMILES for 2-[1-(4-methoxyphenyl)sulfonyl-2-methyl-5-[(2-methylphenyl)methylcarbamoyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]acetic acid is COc1ccc(S(=O)(=O)N2c3ccc(C(=O)NCc4ccccc4C)cc3C3(CCN(CC(=O)O)CC3)C2C)cc1.
What is the InChIKey of 2-[1-(4-methoxyphenyl)sulfonyl-2-methyl-5-[(2-methylphenyl)methylcarbamoyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]acetic acid?
The InChIKey is VILPHPIZWUIIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O6S/c1-21-6-4-5-7-24(21)19-32-30(37)23-8-13-28-27(18-23)31(14-16-33(17-15-31)20-29(35)36)22(2)34(28)41(38,39)26-11-9-25(40-3)10-12-26/h4-13,18,22H,14-17,19-20H2,1-3H3,(H,32,37)(H,35,36).
What are the key properties of 2-[1-(4-methoxyphenyl)sulfonyl-2-methyl-5-[(2-methylphenyl)methylcarbamoyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]acetic acid?
2-[1-(4-methoxyphenyl)sulfonyl-2-methyl-5-[(2-methylphenyl)methylcarbamoyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]acetic acid has a molecular weight of 577.70 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methoxyphenyl)sulfonyl-2-methyl-5-[(2-methylphenyl)methylcarbamoyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]acetic acid is sourced from PubChem (CID 118179140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).