N-[1-[6-(dimethylamino)-3-pyridinyl]piperidin-4-yl]-1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-amine;bis(1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-pyridin-3-ylpiperidin-4-yl)indol-4-amine)

C95H110N16O9S3 — CID 161317438

About N-[1-[6-(dimethylamino)-3-pyridinyl]piperidin-4-yl]-1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-amine;bis(1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-pyridin-3-ylpiperidin-4-yl)indol-4-amine)

N-[1-[6-(dimethylamino)-3-pyridinyl]piperidin-4-yl]-1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-amine;bis(1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-pyridin-3-ylpiperidin-4-yl)indol-4-amine) (PubChem CID 161317438) has the molecular formula C95H110N16O9S3 and a molecular weight of 1716.23 g/mol. Its IUPAC name is N-[1-[6-(dimethylamino)-3-pyridinyl]piperidin-4-yl]-1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-amine;bis(1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-pyridin-3-ylpiperidin-4-yl)indol-4-amine).

Molecular Properties

• Compound Name: N-[1-[6-(dimethylamino)-3-pyridinyl]piperidin-4-yl]-1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-amine;bis(1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-pyridin-3-ylpiperidin-4-yl)indol-4-amine)
• PubChem CID: 161317438
• Molecular Formula: C95H110N16O9S3
• Molecular Weight: 1716.23 g/mol
• Exact Mass: 1714.78
• IUPAC Name: N-[1-[6-(dimethylamino)-3-pyridinyl]piperidin-4-yl]-1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-amine;bis(1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-pyridin-3-ylpiperidin-4-yl)indol-4-amine)
• SMILES: CCn1c(C#CCNc2ccc(S(C)(=O)=O)cc2OC)cc2c(NC3CCN(c4ccc(N(C)C)nc4)CC3)cccc21.CCn1c(C#CCNc2ccc(S(C)(=O)=O)cc2OC)cc2c(NC3CCN(c4cccnc4)CC3)cccc21.CCn1c(C#CCNc2ccc(S(C)(=O)=O)cc2OC)cc2c(NC3CCN(c4cccnc4)CC3)cccc21
• InChI: InChI=1S/C33H40N6O3S.2C31H35N5O3S/c1-6-39-25(9-8-18-34-30-14-13-27(43(5,40)41)22-32(30)42-4)21-28-29(10-7-11-31(28)39)36-24-16-19-38(20-17-24)26-12-15-33(35-23-26)37(2)3;2*1-4-36-24(8-7-17-33-29-13-12-26(40(3,37)38)21-31(29)39-2)20-27-28(10-5-11-30(27)36)34-23-14-18-35(19-15-23)25-9-6-16-32-22-25/h7,10-15,21-24,34,36H,6,16-20H2,1-5H3;2*5-6,9-13,16,20-23,33-34H,4,14-15,17-19H2,1-3H3
• InChIKey: VJRLYEKVAXYQQG-UHFFFAOYSA-N
• XLogP: 15.10
• TPSA: 268.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 25
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1716.23
LogP ≤ 5	15.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[6-(dimethylamino)-3-pyridinyl]piperidin-4-yl]-1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-amine;bis(1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-pyridin-3-ylpiperidin-4-yl)indol-4-amine)?

The IUPAC name of N-[1-[6-(dimethylamino)-3-pyridinyl]piperidin-4-yl]-1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-amine;bis(1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-pyridin-3-ylpiperidin-4-yl)indol-4-amine) (CID 161317438) is N-[1-[6-(dimethylamino)-3-pyridinyl]piperidin-4-yl]-1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-amine;bis(1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-pyridin-3-ylpiperidin-4-yl)indol-4-amine).

What is the SMILES notation for N-[1-[6-(dimethylamino)-3-pyridinyl]piperidin-4-yl]-1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-amine;bis(1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-pyridin-3-ylpiperidin-4-yl)indol-4-amine)?

The canonical SMILES for N-[1-[6-(dimethylamino)-3-pyridinyl]piperidin-4-yl]-1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-amine;bis(1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-pyridin-3-ylpiperidin-4-yl)indol-4-amine) is CCn1c(C#CCNc2ccc(S(C)(=O)=O)cc2OC)cc2c(NC3CCN(c4ccc(N(C)C)nc4)CC3)cccc21.CCn1c(C#CCNc2ccc(S(C)(=O)=O)cc2OC)cc2c(NC3CCN(c4cccnc4)CC3)cccc21.CCn1c(C#CCNc2ccc(S(C)(=O)=O)cc2OC)cc2c(NC3CCN(c4cccnc4)CC3)cccc21.

What is the InChIKey of N-[1-[6-(dimethylamino)-3-pyridinyl]piperidin-4-yl]-1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-amine;bis(1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-pyridin-3-ylpiperidin-4-yl)indol-4-amine)?

The InChIKey is VJRLYEKVAXYQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N6O3S.2C31H35N5O3S/c1-6-39-25(9-8-18-34-30-14-13-27(43(5,40)41)22-32(30)42-4)21-28-29(10-7-11-31(28)39)36-24-16-19-38(20-17-24)26-12-15-33(35-23-26)37(2)3;2*1-4-36-24(8-7-17-33-29-13-12-26(40(3,37)38)21-31(29)39-2)20-27-28(10-5-11-30(27)36)34-23-14-18-35(19-15-23)25-9-6-16-32-22-25/h7,10-15,21-24,34,36H,6,16-20H2,1-5H3;2*5-6,9-13,16,20-23,33-34H,4,14-15,17-19H2,1-3H3.

What are the key properties of N-[1-[6-(dimethylamino)-3-pyridinyl]piperidin-4-yl]-1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-amine;bis(1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-pyridin-3-ylpiperidin-4-yl)indol-4-amine)?

N-[1-[6-(dimethylamino)-3-pyridinyl]piperidin-4-yl]-1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-amine;bis(1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-pyridin-3-ylpiperidin-4-yl)indol-4-amine) has a molecular weight of 1716.23 g/mol, XLogP of 15.10, 25 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[6-(dimethylamino)-3-pyridinyl]piperidin-4-yl]-1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-amine;bis(1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-pyridin-3-ylpiperidin-4-yl)indol-4-amine) is sourced from PubChem (CID 161317438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).