4-[3-[4-[[4-(diethylamino)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzenesulfonamide

C31H40F3N5O3S — CID 165372815

About 4-[3-[4-[[4-(diethylamino)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzenesulfonamide

4-[3-[4-[[4-(diethylamino)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzenesulfonamide (PubChem CID 165372815) has the molecular formula C31H40F3N5O3S and a molecular weight of 619.75 g/mol. Its IUPAC name is 4-[3-[4-[[4-(diethylamino)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: 4-[3-[4-[[4-(diethylamino)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzenesulfonamide
• PubChem CID: 165372815
• Molecular Formula: C31H40F3N5O3S
• Molecular Weight: 619.75 g/mol
• Exact Mass: 619.28
• IUPAC Name: 4-[3-[4-[[4-(diethylamino)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzenesulfonamide
• SMILES: CCN(CC)C1CCC(Nc2cccc3c2cc(C#CCNc2ccc(S(=O)(=O)NC)cc2OC)n3CC(F)(F)F)CC1
• InChI: InChI=1S/C31H40F3N5O3S/c1-5-38(6-2)23-14-12-22(13-15-23)37-27-10-7-11-29-26(27)19-24(39(29)21-31(32,33)34)9-8-18-36-28-17-16-25(20-30(28)42-4)43(40,41)35-3/h7,10-11,16-17,19-20,22-23,35-37H,5-6,12-15,18,21H2,1-4H3
• InChIKey: NKEYTUWQILFIQL-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 87.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.75
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[[4-(diethylamino)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzenesulfonamide?

The IUPAC name of 4-[3-[4-[[4-(diethylamino)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzenesulfonamide (CID 165372815) is 4-[3-[4-[[4-(diethylamino)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzenesulfonamide.

What is the SMILES notation for 4-[3-[4-[[4-(diethylamino)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzenesulfonamide?

The canonical SMILES for 4-[3-[4-[[4-(diethylamino)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzenesulfonamide is CCN(CC)C1CCC(Nc2cccc3c2cc(C#CCNc2ccc(S(=O)(=O)NC)cc2OC)n3CC(F)(F)F)CC1.

What is the InChIKey of 4-[3-[4-[[4-(diethylamino)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzenesulfonamide?

The InChIKey is NKEYTUWQILFIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40F3N5O3S/c1-5-38(6-2)23-14-12-22(13-15-23)37-27-10-7-11-29-26(27)19-24(39(29)21-31(32,33)34)9-8-18-36-28-17-16-25(20-30(28)42-4)43(40,41)35-3/h7,10-11,16-17,19-20,22-23,35-37H,5-6,12-15,18,21H2,1-4H3.

What are the key properties of 4-[3-[4-[[4-(diethylamino)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzenesulfonamide?

4-[3-[4-[[4-(diethylamino)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzenesulfonamide has a molecular weight of 619.75 g/mol, XLogP of 5.65, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[[4-(diethylamino)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 165372815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).