N-[1-(2-methoxyethyl)piperidin-4-yl]-2-[3-[2-methoxy-4-(methylaminosulfanyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine

C29H36F3N5O2S — CID 156712840

About N-[1-(2-methoxyethyl)piperidin-4-yl]-2-[3-[2-methoxy-4-(methylaminosulfanyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine

N-[1-(2-methoxyethyl)piperidin-4-yl]-2-[3-[2-methoxy-4-(methylaminosulfanyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine (PubChem CID 156712840) has the molecular formula C29H36F3N5O2S and a molecular weight of 575.70 g/mol. Its IUPAC name is N-[1-(2-methoxyethyl)piperidin-4-yl]-2-[3-[2-methoxy-4-(methylaminosulfanyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine.

Molecular Properties

• Compound Name: N-[1-(2-methoxyethyl)piperidin-4-yl]-2-[3-[2-methoxy-4-(methylaminosulfanyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
• PubChem CID: 156712840
• Molecular Formula: C29H36F3N5O2S
• Molecular Weight: 575.70 g/mol
• Exact Mass: 575.25
• IUPAC Name: N-[1-(2-methoxyethyl)piperidin-4-yl]-2-[3-[2-methoxy-4-(methylaminosulfanyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
• SMILES: CNSc1ccc(NCC#Cc2cc3c(NC4CCN(CCOC)CC4)cccc3n2CC(F)(F)F)c(OC)c1
• InChI: InChI=1S/C29H36F3N5O2S/c1-33-40-23-9-10-26(28(19-23)39-3)34-13-5-6-22-18-24-25(7-4-8-27(24)37(22)20-29(30,31)32)35-21-11-14-36(15-12-21)16-17-38-2/h4,7-10,18-19,21,33-35H,11-17,20H2,1-3H3
• InChIKey: ZYGYWVNUPVQOHI-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 62.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.70
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-methoxyethyl)piperidin-4-yl]-2-[3-[2-methoxy-4-(methylaminosulfanyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

The IUPAC name of N-[1-(2-methoxyethyl)piperidin-4-yl]-2-[3-[2-methoxy-4-(methylaminosulfanyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine (CID 156712840) is N-[1-(2-methoxyethyl)piperidin-4-yl]-2-[3-[2-methoxy-4-(methylaminosulfanyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine.

What is the SMILES notation for N-[1-(2-methoxyethyl)piperidin-4-yl]-2-[3-[2-methoxy-4-(methylaminosulfanyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

The canonical SMILES for N-[1-(2-methoxyethyl)piperidin-4-yl]-2-[3-[2-methoxy-4-(methylaminosulfanyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine is CNSc1ccc(NCC#Cc2cc3c(NC4CCN(CCOC)CC4)cccc3n2CC(F)(F)F)c(OC)c1.

What is the InChIKey of N-[1-(2-methoxyethyl)piperidin-4-yl]-2-[3-[2-methoxy-4-(methylaminosulfanyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

The InChIKey is ZYGYWVNUPVQOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N5O2S/c1-33-40-23-9-10-26(28(19-23)39-3)34-13-5-6-22-18-24-25(7-4-8-27(24)37(22)20-29(30,31)32)35-21-11-14-36(15-12-21)16-17-38-2/h4,7-10,18-19,21,33-35H,11-17,20H2,1-3H3.

What are the key properties of N-[1-(2-methoxyethyl)piperidin-4-yl]-2-[3-[2-methoxy-4-(methylaminosulfanyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

N-[1-(2-methoxyethyl)piperidin-4-yl]-2-[3-[2-methoxy-4-(methylaminosulfanyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 575.70 g/mol, XLogP of 5.43, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2-methoxyethyl)piperidin-4-yl]-2-[3-[2-methoxy-4-(methylaminosulfanyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 156712840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).