1-[[2-[3-(7-chloro-1-methylindol-5-yl)-5-nitrophenyl]-4H-imidazol-5-yl]sulfanyl]propan-2-one;1-[[5-[3-(1,3-dimethylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1,7-dimethylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;5-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-1H-indole-2-carbonitrile

C83H69ClN20O12S4 — CID 161236880

About 1-[[2-[3-(7-chloro-1-methylindol-5-yl)-5-nitrophenyl]-4H-imidazol-5-yl]sulfanyl]propan-2-one;1-[[5-[3-(1,3-dimethylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1,7-dimethylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;5-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-1H-indole-2-carbonitrile

1-[[2-[3-(7-chloro-1-methylindol-5-yl)-5-nitrophenyl]-4H-imidazol-5-yl]sulfanyl]propan-2-one;1-[[5-[3-(1,3-dimethylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1,7-dimethylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;5-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-1H-indole-2-carbonitrile (PubChem CID 161236880) has the molecular formula C83H69ClN20O12S4 and a molecular weight of 1702.31 g/mol. Its IUPAC name is 1-[[2-[3-(7-chloro-1-methylindol-5-yl)-5-nitrophenyl]-4H-imidazol-5-yl]sulfanyl]propan-2-one;1-[[5-[3-(1,3-dimethylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1,7-dimethylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;5-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-1H-indole-2-carbonitrile.

Molecular Properties

• Compound Name: 1-[[2-[3-(7-chloro-1-methylindol-5-yl)-5-nitrophenyl]-4H-imidazol-5-yl]sulfanyl]propan-2-one;1-[[5-[3-(1,3-dimethylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1,7-dimethylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;5-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-1H-indole-2-carbonitrile
• PubChem CID: 161236880
• Molecular Formula: C83H69ClN20O12S4
• Molecular Weight: 1702.31 g/mol
• Exact Mass: 1700.40
• IUPAC Name: 1-[[2-[3-(7-chloro-1-methylindol-5-yl)-5-nitrophenyl]-4H-imidazol-5-yl]sulfanyl]propan-2-one;1-[[5-[3-(1,3-dimethylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1,7-dimethylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;5-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-1H-indole-2-carbonitrile
• SMILES: CC(=O)CSC1=NC(c2cc(-c3cc(Cl)c4c(ccn4C)c3)cc([N+](=O)[O-])c2)=NC1.CC(=O)CSc1n[nH]c(-c2cc(-c3cc(C)c4c(ccn4C)c3)cc([N+](=O)[O-])c2)n1.CC(=O)CSc1n[nH]c(-c2cc(-c3ccc4[nH]c(C#N)cc4c3)cc([N+](=O)[O-])c2)n1.CC(=O)CSc1n[nH]c(-c2cc(-c3ccc4c(c3)c(C)cn4C)cc([N+](=O)[O-])c2)n1
• InChI: InChI=1S/C21H17ClN4O3S.2C21H19N5O3S.C20H14N6O3S/c1-12(27)11-30-19-10-23-21(24-19)16-6-14(7-17(8-16)26(28)29)15-5-13-3-4-25(2)20(13)18(22)9-15;1-12-10-25(3)19-5-4-14(9-18(12)19)15-6-16(8-17(7-15)26(28)29)20-22-21(24-23-20)30-11-13(2)27;1-12-6-15(7-14-4-5-25(3)19(12)14)16-8-17(10-18(9-16)26(28)29)20-22-21(24-23-20)30-11-13(2)27;1-11(27)10-30-20-23-19(24-25-20)15-5-13(7-17(8-15)26(28)29)12-2-3-18-14(4-12)6-16(9-21)22-18/h3-9H,10-11H2,1-2H3;2*4-10H,11H2,1-3H3,(H,22,23,24);2-8,22H,10H2,1H3,(H,23,24,25)
• InChIKey: UZMIVXHSMBPVIA-UHFFFAOYSA-N
• XLogP: 18.03
• TPSA: 444.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 23
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1702.31
LogP ≤ 5	18.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[3-(7-chloro-1-methylindol-5-yl)-5-nitrophenyl]-4H-imidazol-5-yl]sulfanyl]propan-2-one;1-[[5-[3-(1,3-dimethylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1,7-dimethylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;5-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-1H-indole-2-carbonitrile?

The IUPAC name of 1-[[2-[3-(7-chloro-1-methylindol-5-yl)-5-nitrophenyl]-4H-imidazol-5-yl]sulfanyl]propan-2-one;1-[[5-[3-(1,3-dimethylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1,7-dimethylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;5-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-1H-indole-2-carbonitrile (CID 161236880) is 1-[[2-[3-(7-chloro-1-methylindol-5-yl)-5-nitrophenyl]-4H-imidazol-5-yl]sulfanyl]propan-2-one;1-[[5-[3-(1,3-dimethylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1,7-dimethylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;5-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-1H-indole-2-carbonitrile.

What is the SMILES notation for 1-[[2-[3-(7-chloro-1-methylindol-5-yl)-5-nitrophenyl]-4H-imidazol-5-yl]sulfanyl]propan-2-one;1-[[5-[3-(1,3-dimethylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1,7-dimethylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;5-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-1H-indole-2-carbonitrile?

The canonical SMILES for 1-[[2-[3-(7-chloro-1-methylindol-5-yl)-5-nitrophenyl]-4H-imidazol-5-yl]sulfanyl]propan-2-one;1-[[5-[3-(1,3-dimethylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1,7-dimethylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;5-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-1H-indole-2-carbonitrile is CC(=O)CSC1=NC(c2cc(-c3cc(Cl)c4c(ccn4C)c3)cc([N+](=O)[O-])c2)=NC1.CC(=O)CSc1n[nH]c(-c2cc(-c3cc(C)c4c(ccn4C)c3)cc([N+](=O)[O-])c2)n1.CC(=O)CSc1n[nH]c(-c2cc(-c3ccc4[nH]c(C#N)cc4c3)cc([N+](=O)[O-])c2)n1.CC(=O)CSc1n[nH]c(-c2cc(-c3ccc4c(c3)c(C)cn4C)cc([N+](=O)[O-])c2)n1.

What is the InChIKey of 1-[[2-[3-(7-chloro-1-methylindol-5-yl)-5-nitrophenyl]-4H-imidazol-5-yl]sulfanyl]propan-2-one;1-[[5-[3-(1,3-dimethylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1,7-dimethylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;5-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-1H-indole-2-carbonitrile?

The InChIKey is UZMIVXHSMBPVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O3S.2C21H19N5O3S.C20H14N6O3S/c1-12(27)11-30-19-10-23-21(24-19)16-6-14(7-17(8-16)26(28)29)15-5-13-3-4-25(2)20(13)18(22)9-15;1-12-10-25(3)19-5-4-14(9-18(12)19)15-6-16(8-17(7-15)26(28)29)20-22-21(24-23-20)30-11-13(2)27;1-12-6-15(7-14-4-5-25(3)19(12)14)16-8-17(10-18(9-16)26(28)29)20-22-21(24-23-20)30-11-13(2)27;1-11(27)10-30-20-23-19(24-25-20)15-5-13(7-17(8-15)26(28)29)12-2-3-18-14(4-12)6-16(9-21)22-18/h3-9H,10-11H2,1-2H3;2*4-10H,11H2,1-3H3,(H,22,23,24);2-8,22H,10H2,1H3,(H,23,24,25).

What are the key properties of 1-[[2-[3-(7-chloro-1-methylindol-5-yl)-5-nitrophenyl]-4H-imidazol-5-yl]sulfanyl]propan-2-one;1-[[5-[3-(1,3-dimethylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1,7-dimethylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;5-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-1H-indole-2-carbonitrile?

1-[[2-[3-(7-chloro-1-methylindol-5-yl)-5-nitrophenyl]-4H-imidazol-5-yl]sulfanyl]propan-2-one;1-[[5-[3-(1,3-dimethylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1,7-dimethylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;5-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-1H-indole-2-carbonitrile has a molecular weight of 1702.31 g/mol, XLogP of 18.03, 23 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-[3-(7-chloro-1-methylindol-5-yl)-5-nitrophenyl]-4H-imidazol-5-yl]sulfanyl]propan-2-one;1-[[5-[3-(1,3-dimethylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1,7-dimethylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;5-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-1H-indole-2-carbonitrile is sourced from PubChem (CID 161236880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).