methyl 3-[(1R)-3-[methyl-(4-methylphenyl)sulfonylamino]-2-phenylcyclopent-2-en-1-yl]-1H-indole-5-carboxylate

C29H28N2O4S — CID 138969338

IUPACmethyl 3-[(1R)-3-[methyl-(4-methylphenyl)sulfonylamino]-2-phenylcyclopent-2-en-1-yl]-1H-indole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]cc([C@H]3CCC(N(C)S(=O)(=O)c4ccc(C)cc4)=C3c3ccccc3)c2c1
InChIInChI=1S/C29H28N2O4S/c1-19-9-12-22(13-10-19)36(33,34)31(2)27-16-14-23(28(27)20-7-5-4-6-8-20)25-18-30-26-15-11-21(17-24(25)26)29(32)35-3/h4-13,15,17-18,23,30H,14,16H2,1-3H3/t23-/m1/s1
InChIKeyIGWRLVGITSRTDY-HSZRJFAPSA-N
MW500.62 g/mol
LogP5.87
Rot. Bonds6

About methyl 3-[(1R)-3-[methyl-(4-methylphenyl)sulfonylamino]-2-phenylcyclopent-2-en-1-yl]-1H-indole-5-carboxylate

methyl 3-[(1R)-3-[methyl-(4-methylphenyl)sulfonylamino]-2-phenylcyclopent-2-en-1-yl]-1H-indole-5-carboxylate (PubChem CID 138969338) has the molecular formula C29H28N2O4S and a molecular weight of 500.62 g/mol. Its IUPAC name is methyl 3-[(1R)-3-[methyl-(4-methylphenyl)sulfonylamino]-2-phenylcyclopent-2-en-1-yl]-1H-indole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(1R)-3-[methyl-(4-methylphenyl)sulfonylamino]-2-phenylcyclopent-2-en-1-yl]-1H-indole-5-carboxylate
PubChem CID138969338
Molecular FormulaC29H28N2O4S
Molecular Weight500.62 g/mol
Exact Mass500.18
IUPAC Namemethyl 3-[(1R)-3-[methyl-(4-methylphenyl)sulfonylamino]-2-phenylcyclopent-2-en-1-yl]-1H-indole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]cc([C@H]3CCC(N(C)S(=O)(=O)c4ccc(C)cc4)=C3c3ccccc3)c2c1
InChIInChI=1S/C29H28N2O4S/c1-19-9-12-22(13-10-19)36(33,34)31(2)27-16-14-23(28(27)20-7-5-4-6-8-20)25-18-30-26-15-11-21(17-24(25)26)29(32)35-3/h4-13,15,17-18,23,30H,14,16H2,1-3H3/t23-/m1/s1
InChIKeyIGWRLVGITSRTDY-HSZRJFAPSA-N
XLogP5.87
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.62
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-[(1R)-3-[methyl-(4-methylphenyl)sulfonylamino]-2-phenylcyclopent-2-en-1-yl]-1H-indole-5-carboxylate with MolForge

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Related Compounds

methyl 1H-indole-5-carboxylate
CID 2737635
Carmoxirole
CID 57364
2-Oxo-3-(4-sulfamoyl-phenylamino-methylene)-2,3-dihydro-1H-indole-5-carboxylic acid isobutyl ester
CID 135421141
Tryptamine sulfonamide, 32
CID 24825395
3-[4-(4-Phenyl-piperidin-1-yl)-butyl]-1H-indole-5-carboxylic acid
CID 11326368
Methyl 3-(1,2,3,6-tetrahydro-1-methyl-4-pyridinyl)-1H-indole-5-carboxylate
CID 14973214
5-ethoxycarbonyl-3-(1-methyl-1,2,5,6-tetrahydropyridin-4-yl)-1H-indole
CID 14973215
3-[4-(4-Phenyl-piperazin-1-yl)-butyl]-1H-indole-5-carboxylic acid methyl ester
CID 19936446
Methyl 9-[3-(dimethylsulfamoyl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 44193525
2-(3,5-Dimethyl-phenyl)-3-{2-[4-(4-methanesulfonylamino-phenyl)-butylamino]-ethyl}-1H-indole-5-carboxylic acid ethyl ester
CID 44214070
Methyl 9-[3-(benzenesulfonyl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 57395483
Methyl 9-[3-[(3,5-difluorophenyl)sulfonylamino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 57399011

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1R)-3-[methyl-(4-methylphenyl)sulfonylamino]-2-phenylcyclopent-2-en-1-yl]-1H-indole-5-carboxylate?
The IUPAC name of methyl 3-[(1R)-3-[methyl-(4-methylphenyl)sulfonylamino]-2-phenylcyclopent-2-en-1-yl]-1H-indole-5-carboxylate (CID 138969338) is methyl 3-[(1R)-3-[methyl-(4-methylphenyl)sulfonylamino]-2-phenylcyclopent-2-en-1-yl]-1H-indole-5-carboxylate.
What is the SMILES notation for methyl 3-[(1R)-3-[methyl-(4-methylphenyl)sulfonylamino]-2-phenylcyclopent-2-en-1-yl]-1H-indole-5-carboxylate?
The canonical SMILES for methyl 3-[(1R)-3-[methyl-(4-methylphenyl)sulfonylamino]-2-phenylcyclopent-2-en-1-yl]-1H-indole-5-carboxylate is COC(=O)c1ccc2[nH]cc([C@H]3CCC(N(C)S(=O)(=O)c4ccc(C)cc4)=C3c3ccccc3)c2c1.
What is the InChIKey of methyl 3-[(1R)-3-[methyl-(4-methylphenyl)sulfonylamino]-2-phenylcyclopent-2-en-1-yl]-1H-indole-5-carboxylate?
The InChIKey is IGWRLVGITSRTDY-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H28N2O4S/c1-19-9-12-22(13-10-19)36(33,34)31(2)27-16-14-23(28(27)20-7-5-4-6-8-20)25-18-30-26-15-11-21(17-24(25)26)29(32)35-3/h4-13,15,17-18,23,30H,14,16H2,1-3H3/t23-/m1/s1.
What are the key properties of methyl 3-[(1R)-3-[methyl-(4-methylphenyl)sulfonylamino]-2-phenylcyclopent-2-en-1-yl]-1H-indole-5-carboxylate?
methyl 3-[(1R)-3-[methyl-(4-methylphenyl)sulfonylamino]-2-phenylcyclopent-2-en-1-yl]-1H-indole-5-carboxylate has a molecular weight of 500.62 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1R)-3-[methyl-(4-methylphenyl)sulfonylamino]-2-phenylcyclopent-2-en-1-yl]-1H-indole-5-carboxylate is sourced from PubChem (CID 138969338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).