1-(benzenesulfonyl)indole-5-carbonitrile;1-(benzenesulfonyl)-2-methylindole-5-carbonitrile;1-(difluoromethyl)-2-methylindole-5-carbonitrile;[1-(difluoromethyl)-2-methylindol-5-yl]methanamine;1H-indole-5-carbonitrile;2-methyl-1H-indole-5-carbonitrile

C72H56F4N12O4S2 — CID 157249375

About 1-(benzenesulfonyl)indole-5-carbonitrile;1-(benzenesulfonyl)-2-methylindole-5-carbonitrile;1-(difluoromethyl)-2-methylindole-5-carbonitrile;[1-(difluoromethyl)-2-methylindol-5-yl]methanamine;1H-indole-5-carbonitrile;2-methyl-1H-indole-5-carbonitrile

1-(benzenesulfonyl)indole-5-carbonitrile;1-(benzenesulfonyl)-2-methylindole-5-carbonitrile;1-(difluoromethyl)-2-methylindole-5-carbonitrile;[1-(difluoromethyl)-2-methylindol-5-yl]methanamine;1H-indole-5-carbonitrile;2-methyl-1H-indole-5-carbonitrile (PubChem CID 157249375) has the molecular formula C72H56F4N12O4S2 and a molecular weight of 1293.45 g/mol. Its IUPAC name is 1-(benzenesulfonyl)indole-5-carbonitrile;1-(benzenesulfonyl)-2-methylindole-5-carbonitrile;1-(difluoromethyl)-2-methylindole-5-carbonitrile;[1-(difluoromethyl)-2-methylindol-5-yl]methanamine;1H-indole-5-carbonitrile;2-methyl-1H-indole-5-carbonitrile.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)indole-5-carbonitrile;1-(benzenesulfonyl)-2-methylindole-5-carbonitrile;1-(difluoromethyl)-2-methylindole-5-carbonitrile;[1-(difluoromethyl)-2-methylindol-5-yl]methanamine;1H-indole-5-carbonitrile;2-methyl-1H-indole-5-carbonitrile
• PubChem CID: 157249375
• Molecular Formula: C72H56F4N12O4S2
• Molecular Weight: 1293.45 g/mol
• Exact Mass: 1292.39
• IUPAC Name: 1-(benzenesulfonyl)indole-5-carbonitrile;1-(benzenesulfonyl)-2-methylindole-5-carbonitrile;1-(difluoromethyl)-2-methylindole-5-carbonitrile;[1-(difluoromethyl)-2-methylindol-5-yl]methanamine;1H-indole-5-carbonitrile;2-methyl-1H-indole-5-carbonitrile
• SMILES: Cc1cc2cc(C#N)ccc2[nH]1.Cc1cc2cc(C#N)ccc2n1C(F)F.Cc1cc2cc(C#N)ccc2n1S(=O)(=O)c1ccccc1.Cc1cc2cc(CN)ccc2n1C(F)F.N#Cc1ccc2[nH]ccc2c1.N#Cc1ccc2c(ccn2S(=O)(=O)c2ccccc2)c1
• InChI: InChI=1S/C16H12N2O2S.C15H10N2O2S.C11H12F2N2.C11H8F2N2.C10H8N2.C9H6N2/c1-12-9-14-10-13(11-17)7-8-16(14)18(12)21(19,20)15-5-3-2-4-6-15;16-11-12-6-7-15-13(10-12)8-9-17(15)20(18,19)14-4-2-1-3-5-14;2*1-7-4-9-5-8(6-14)2-3-10(9)15(7)11(12)13;1-7-4-9-5-8(6-11)2-3-10(9)12-7;10-6-7-1-2-9-8(5-7)3-4-11-9/h2-10H,1H3;1-10H;2-5,11H,6,14H2,1H3;2-5,11H,1H3;2-5,12H,1H3;1-5,11H
• InChIKey: AWDWCXFOTAWYND-UHFFFAOYSA-N
• XLogP: 16.22
• TPSA: 264.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1293.45
LogP ≤ 5	16.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)indole-5-carbonitrile;1-(benzenesulfonyl)-2-methylindole-5-carbonitrile;1-(difluoromethyl)-2-methylindole-5-carbonitrile;[1-(difluoromethyl)-2-methylindol-5-yl]methanamine;1H-indole-5-carbonitrile;2-methyl-1H-indole-5-carbonitrile?

The IUPAC name of 1-(benzenesulfonyl)indole-5-carbonitrile;1-(benzenesulfonyl)-2-methylindole-5-carbonitrile;1-(difluoromethyl)-2-methylindole-5-carbonitrile;[1-(difluoromethyl)-2-methylindol-5-yl]methanamine;1H-indole-5-carbonitrile;2-methyl-1H-indole-5-carbonitrile (CID 157249375) is 1-(benzenesulfonyl)indole-5-carbonitrile;1-(benzenesulfonyl)-2-methylindole-5-carbonitrile;1-(difluoromethyl)-2-methylindole-5-carbonitrile;[1-(difluoromethyl)-2-methylindol-5-yl]methanamine;1H-indole-5-carbonitrile;2-methyl-1H-indole-5-carbonitrile.

What is the SMILES notation for 1-(benzenesulfonyl)indole-5-carbonitrile;1-(benzenesulfonyl)-2-methylindole-5-carbonitrile;1-(difluoromethyl)-2-methylindole-5-carbonitrile;[1-(difluoromethyl)-2-methylindol-5-yl]methanamine;1H-indole-5-carbonitrile;2-methyl-1H-indole-5-carbonitrile?

The canonical SMILES for 1-(benzenesulfonyl)indole-5-carbonitrile;1-(benzenesulfonyl)-2-methylindole-5-carbonitrile;1-(difluoromethyl)-2-methylindole-5-carbonitrile;[1-(difluoromethyl)-2-methylindol-5-yl]methanamine;1H-indole-5-carbonitrile;2-methyl-1H-indole-5-carbonitrile is Cc1cc2cc(C#N)ccc2[nH]1.Cc1cc2cc(C#N)ccc2n1C(F)F.Cc1cc2cc(C#N)ccc2n1S(=O)(=O)c1ccccc1.Cc1cc2cc(CN)ccc2n1C(F)F.N#Cc1ccc2[nH]ccc2c1.N#Cc1ccc2c(ccn2S(=O)(=O)c2ccccc2)c1.

What is the InChIKey of 1-(benzenesulfonyl)indole-5-carbonitrile;1-(benzenesulfonyl)-2-methylindole-5-carbonitrile;1-(difluoromethyl)-2-methylindole-5-carbonitrile;[1-(difluoromethyl)-2-methylindol-5-yl]methanamine;1H-indole-5-carbonitrile;2-methyl-1H-indole-5-carbonitrile?

The InChIKey is AWDWCXFOTAWYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O2S.C15H10N2O2S.C11H12F2N2.C11H8F2N2.C10H8N2.C9H6N2/c1-12-9-14-10-13(11-17)7-8-16(14)18(12)21(19,20)15-5-3-2-4-6-15;16-11-12-6-7-15-13(10-12)8-9-17(15)20(18,19)14-4-2-1-3-5-14;2*1-7-4-9-5-8(6-14)2-3-10(9)15(7)11(12)13;1-7-4-9-5-8(6-11)2-3-10(9)12-7;10-6-7-1-2-9-8(5-7)3-4-11-9/h2-10H,1H3;1-10H;2-5,11H,6,14H2,1H3;2-5,11H,1H3;2-5,12H,1H3;1-5,11H.

What are the key properties of 1-(benzenesulfonyl)indole-5-carbonitrile;1-(benzenesulfonyl)-2-methylindole-5-carbonitrile;1-(difluoromethyl)-2-methylindole-5-carbonitrile;[1-(difluoromethyl)-2-methylindol-5-yl]methanamine;1H-indole-5-carbonitrile;2-methyl-1H-indole-5-carbonitrile?

1-(benzenesulfonyl)indole-5-carbonitrile;1-(benzenesulfonyl)-2-methylindole-5-carbonitrile;1-(difluoromethyl)-2-methylindole-5-carbonitrile;[1-(difluoromethyl)-2-methylindol-5-yl]methanamine;1H-indole-5-carbonitrile;2-methyl-1H-indole-5-carbonitrile has a molecular weight of 1293.45 g/mol, XLogP of 16.22, 7 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)indole-5-carbonitrile;1-(benzenesulfonyl)-2-methylindole-5-carbonitrile;1-(difluoromethyl)-2-methylindole-5-carbonitrile;[1-(difluoromethyl)-2-methylindol-5-yl]methanamine;1H-indole-5-carbonitrile;2-methyl-1H-indole-5-carbonitrile is sourced from PubChem (CID 157249375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).