2-[methyl-[3-[6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-4-pyrrolidin-1-ylphenyl]sulfonylamino]acetic acid

C27H33N3O6S — CID 168941225

IUPAC2-[methyl-[3-[6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-4-pyrrolidin-1-ylphenyl]sulfonylamino]acetic acid
SMILESCc1ccc2cc(-c3cc(S(=O)(=O)N(C)CC(=O)O)ccc3N3CCCC3)n(C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C27H33N3O6S/c1-18-8-9-19-15-24(30(23(19)14-18)26(33)36-27(2,3)4)21-16-20(37(34,35)28(5)17-25(31)32)10-11-22(21)29-12-6-7-13-29/h8-11,14-16H,6-7,12-13,17H2,1-5H3,(H,31,32)
InChIKeyBFLPANDOLWWLLS-UHFFFAOYSA-N
MW527.64 g/mol
LogP4.71
Rot. Bonds6

About 2-[methyl-[3-[6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-4-pyrrolidin-1-ylphenyl]sulfonylamino]acetic acid

2-[methyl-[3-[6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-4-pyrrolidin-1-ylphenyl]sulfonylamino]acetic acid (PubChem CID 168941225) has the molecular formula C27H33N3O6S and a molecular weight of 527.64 g/mol. Its IUPAC name is 2-[methyl-[3-[6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-4-pyrrolidin-1-ylphenyl]sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[3-[6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-4-pyrrolidin-1-ylphenyl]sulfonylamino]acetic acid
PubChem CID168941225
Molecular FormulaC27H33N3O6S
Molecular Weight527.64 g/mol
Exact Mass527.21
IUPAC Name2-[methyl-[3-[6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-4-pyrrolidin-1-ylphenyl]sulfonylamino]acetic acid
SMILESCc1ccc2cc(-c3cc(S(=O)(=O)N(C)CC(=O)O)ccc3N3CCCC3)n(C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C27H33N3O6S/c1-18-8-9-19-15-24(30(23(19)14-18)26(33)36-27(2,3)4)21-16-20(37(34,35)28(5)17-25(31)32)10-11-22(21)29-12-6-7-13-29/h8-11,14-16H,6-7,12-13,17H2,1-5H3,(H,31,32)
InChIKeyBFLPANDOLWWLLS-UHFFFAOYSA-N
XLogP4.71
TPSA109.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.64
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[methyl-[3-[6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-4-pyrrolidin-1-ylphenyl]sulfonylamino]acetic acid with MolForge

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Related Compounds

N-methyl-3-(6-methyl-1H-indol-2-yl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-pyrrolidin-1-ylbenzenesulfonamide
CID 168940909
N-methyl-3-(6-methyl-1H-indol-2-yl)-N-(2-morpholin-4-yl-2-oxoethyl)-4-pyrrolidin-1-ylbenzenesulfonamide
CID 168940217
N-methyl-2-[methyl-[3-(6-methyl-1H-indol-2-yl)-4-pyrrolidin-1-ylphenyl]sulfonylamino]-N-(pyridin-4-ylmethyl)acetamide
CID 168940511
2-[[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl-methylamino]acetic acid
CID 92863762
N-[2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-2-oxoethyl]-N-methyl-3-(6-methyl-1H-indol-2-yl)-4-pyrrolidin-1-ylbenzenesulfonamide
CID 168940887
tert-butyl 2-(2-chloropyrimidin-4-yl)-6-methylindole-1-carboxylate
CID 24901814
tert-butyl 2,6-dimethylbenzimidazole-1-carboxylate
CID 143547748
1-O-tert-butyl 2-O-methyl 6-[(4-methylphenyl)sulfonylamino]indole-1,2-dicarboxylate
CID 169372969
2-[2,3-dihydro-1H-inden-5-ylsulfonyl(methyl)amino]acetic acid
CID 43084240
tert-butyl 4-(4-methylsulfonyl-2-pyrrolidin-1-ylphenyl)piperazine-1-carboxylate
CID 168515233
(4-methylphenyl)methyl 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 2626484
2-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl-methylamino]-N-(2,5-dimethylphenyl)acetamide
CID 41051668

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[3-[6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-4-pyrrolidin-1-ylphenyl]sulfonylamino]acetic acid?
The IUPAC name of 2-[methyl-[3-[6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-4-pyrrolidin-1-ylphenyl]sulfonylamino]acetic acid (CID 168941225) is 2-[methyl-[3-[6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-4-pyrrolidin-1-ylphenyl]sulfonylamino]acetic acid.
What is the SMILES notation for 2-[methyl-[3-[6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-4-pyrrolidin-1-ylphenyl]sulfonylamino]acetic acid?
The canonical SMILES for 2-[methyl-[3-[6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-4-pyrrolidin-1-ylphenyl]sulfonylamino]acetic acid is Cc1ccc2cc(-c3cc(S(=O)(=O)N(C)CC(=O)O)ccc3N3CCCC3)n(C(=O)OC(C)(C)C)c2c1.
What is the InChIKey of 2-[methyl-[3-[6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-4-pyrrolidin-1-ylphenyl]sulfonylamino]acetic acid?
The InChIKey is BFLPANDOLWWLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O6S/c1-18-8-9-19-15-24(30(23(19)14-18)26(33)36-27(2,3)4)21-16-20(37(34,35)28(5)17-25(31)32)10-11-22(21)29-12-6-7-13-29/h8-11,14-16H,6-7,12-13,17H2,1-5H3,(H,31,32).
What are the key properties of 2-[methyl-[3-[6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-4-pyrrolidin-1-ylphenyl]sulfonylamino]acetic acid?
2-[methyl-[3-[6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-4-pyrrolidin-1-ylphenyl]sulfonylamino]acetic acid has a molecular weight of 527.64 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[3-[6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-4-pyrrolidin-1-ylphenyl]sulfonylamino]acetic acid is sourced from PubChem (CID 168941225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).