1-methyl-3-(2-methyl-1H-indol-3-yl)-4-[2-(4-methylphenyl)sulfonyl-1H-indol-3-yl]pyrrole-2,5-dione

C29H23N3O4S — CID 70195646

IUPAC1-methyl-3-(2-methyl-1H-indol-3-yl)-4-[2-(4-methylphenyl)sulfonyl-1H-indol-3-yl]pyrrole-2,5-dione
SMILESCc1ccc(S(=O)(=O)c2[nH]c3ccccc3c2C2=C(c3c(C)[nH]c4ccccc34)C(=O)N(C)C2=O)cc1
InChIInChI=1S/C29H23N3O4S/c1-16-12-14-18(15-13-16)37(35,36)27-24(20-9-5-7-11-22(20)31-27)26-25(28(33)32(3)29(26)34)23-17(2)30-21-10-6-4-8-19(21)23/h4-15,30-31H,1-3H3
InChIKeyGURMCVSLNSWCEI-UHFFFAOYSA-N
MW509.59 g/mol
LogP5.01
Rot. Bonds4

About 1-methyl-3-(2-methyl-1H-indol-3-yl)-4-[2-(4-methylphenyl)sulfonyl-1H-indol-3-yl]pyrrole-2,5-dione

1-methyl-3-(2-methyl-1H-indol-3-yl)-4-[2-(4-methylphenyl)sulfonyl-1H-indol-3-yl]pyrrole-2,5-dione (PubChem CID 70195646) has the molecular formula C29H23N3O4S and a molecular weight of 509.59 g/mol. Its IUPAC name is 1-methyl-3-(2-methyl-1H-indol-3-yl)-4-[2-(4-methylphenyl)sulfonyl-1H-indol-3-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-methyl-3-(2-methyl-1H-indol-3-yl)-4-[2-(4-methylphenyl)sulfonyl-1H-indol-3-yl]pyrrole-2,5-dione
PubChem CID70195646
Molecular FormulaC29H23N3O4S
Molecular Weight509.59 g/mol
Exact Mass509.14
IUPAC Name1-methyl-3-(2-methyl-1H-indol-3-yl)-4-[2-(4-methylphenyl)sulfonyl-1H-indol-3-yl]pyrrole-2,5-dione
SMILESCc1ccc(S(=O)(=O)c2[nH]c3ccccc3c2C2=C(c3c(C)[nH]c4ccccc34)C(=O)N(C)C2=O)cc1
InChIInChI=1S/C29H23N3O4S/c1-16-12-14-18(15-13-16)37(35,36)27-24(20-9-5-7-11-22(20)31-27)26-25(28(33)32(3)29(26)34)23-17(2)30-21-10-6-4-8-19(21)23/h4-15,30-31H,1-3H3
InChIKeyGURMCVSLNSWCEI-UHFFFAOYSA-N
XLogP5.01
TPSA103.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.59
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-(2-methyl-1H-indol-3-yl)-4-thiophen-3-ylpyrrole-2,5-dione
CID 24813898
1-[2-(4-methylphenyl)sulfonyl-1H-indol-3-yl]hexan-1-one
CID 67686971
3-bromo-1-methyl-4-(2-phenyl-1H-indol-3-yl)pyrrole-2,5-dione
CID 11596060
2-methyl-3-[1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1H-indole
CID 20867201
3-[2-(4-chlorophenyl)ethylamino]-1-methyl-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-dione
CID 52943486
9H-carbazole;4-methylbenzenesulfonic acid
CID 173038183
3-bromo-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-dione
CID 11522357
2-(benzenesulfonyl)-3-(3,4-dimethoxyphenyl)-1H-indole
CID 69375185
3-(1-methylindol-3-yl)-4-(2-methyl-1H-indol-3-yl)cyclobut-3-ene-1,2-dione
CID 126480685
2-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyl-1H-quinolin-4-one
CID 132530833
N-[3-methoxy-5-methyl-4-(2-methyl-1H-indol-3-yl)phenyl]-4-methylbenzenesulfonamide
CID 155908097
2-methyl-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-1H-indole-3-carboxamide
CID 24617781

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(2-methyl-1H-indol-3-yl)-4-[2-(4-methylphenyl)sulfonyl-1H-indol-3-yl]pyrrole-2,5-dione?
The IUPAC name of 1-methyl-3-(2-methyl-1H-indol-3-yl)-4-[2-(4-methylphenyl)sulfonyl-1H-indol-3-yl]pyrrole-2,5-dione (CID 70195646) is 1-methyl-3-(2-methyl-1H-indol-3-yl)-4-[2-(4-methylphenyl)sulfonyl-1H-indol-3-yl]pyrrole-2,5-dione.
What is the SMILES notation for 1-methyl-3-(2-methyl-1H-indol-3-yl)-4-[2-(4-methylphenyl)sulfonyl-1H-indol-3-yl]pyrrole-2,5-dione?
The canonical SMILES for 1-methyl-3-(2-methyl-1H-indol-3-yl)-4-[2-(4-methylphenyl)sulfonyl-1H-indol-3-yl]pyrrole-2,5-dione is Cc1ccc(S(=O)(=O)c2[nH]c3ccccc3c2C2=C(c3c(C)[nH]c4ccccc34)C(=O)N(C)C2=O)cc1.
What is the InChIKey of 1-methyl-3-(2-methyl-1H-indol-3-yl)-4-[2-(4-methylphenyl)sulfonyl-1H-indol-3-yl]pyrrole-2,5-dione?
The InChIKey is GURMCVSLNSWCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3O4S/c1-16-12-14-18(15-13-16)37(35,36)27-24(20-9-5-7-11-22(20)31-27)26-25(28(33)32(3)29(26)34)23-17(2)30-21-10-6-4-8-19(21)23/h4-15,30-31H,1-3H3.
What are the key properties of 1-methyl-3-(2-methyl-1H-indol-3-yl)-4-[2-(4-methylphenyl)sulfonyl-1H-indol-3-yl]pyrrole-2,5-dione?
1-methyl-3-(2-methyl-1H-indol-3-yl)-4-[2-(4-methylphenyl)sulfonyl-1H-indol-3-yl]pyrrole-2,5-dione has a molecular weight of 509.59 g/mol, XLogP of 5.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(2-methyl-1H-indol-3-yl)-4-[2-(4-methylphenyl)sulfonyl-1H-indol-3-yl]pyrrole-2,5-dione is sourced from PubChem (CID 70195646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).