methanol;N-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]-2-[3-(oxan-4-ylamino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine

C30H41F3N4O3 — CID 156712230

About methanol;N-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]-2-[3-(oxan-4-ylamino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine

methanol;N-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]-2-[3-(oxan-4-ylamino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine (PubChem CID 156712230) has the molecular formula C30H41F3N4O3 and a molecular weight of 562.68 g/mol. Its IUPAC name is methanol;N-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]-2-[3-(oxan-4-ylamino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine.

Molecular Properties

• Compound Name: methanol;N-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]-2-[3-(oxan-4-ylamino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
• PubChem CID: 156712230
• Molecular Formula: C30H41F3N4O3
• Molecular Weight: 562.68 g/mol
• Exact Mass: 562.31
• IUPAC Name: methanol;N-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]-2-[3-(oxan-4-ylamino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
• SMILES: CO.FC(F)(F)Cn1c(C#CCNC2CCOCC2)cc2c(NC3CCC(N4CC5(COC5)C4)CC3)cccc21
• InChI: InChI=1S/C29H37F3N4O2.CH4O/c30-29(31,32)18-36-24(3-2-12-33-21-10-13-37-14-11-21)15-25-26(4-1-5-27(25)36)34-22-6-8-23(9-7-22)35-16-28(17-35)19-38-20-28;1-2/h1,4-5,15,21-23,33-34H,6-14,16-20H2;2H,1H3
• InChIKey: UBSOMLRSGSSGOH-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 70.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.68
LogP ≤ 5	3.99
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 methanol;N-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]-2-[3-(oxan-4-ylamino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

The IUPAC name of methanol;N-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]-2-[3-(oxan-4-ylamino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine (CID 156712230) is methanol;N-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]-2-[3-(oxan-4-ylamino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine.

What is the SMILES notation for methanol;N-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]-2-[3-(oxan-4-ylamino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

The canonical SMILES for methanol;N-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]-2-[3-(oxan-4-ylamino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine is CO.FC(F)(F)Cn1c(C#CCNC2CCOCC2)cc2c(NC3CCC(N4CC5(COC5)C4)CC3)cccc21.

What is the InChIKey of methanol;N-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]-2-[3-(oxan-4-ylamino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

The InChIKey is UBSOMLRSGSSGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F3N4O2.CH4O/c30-29(31,32)18-36-24(3-2-12-33-21-10-13-37-14-11-21)15-25-26(4-1-5-27(25)36)34-22-6-8-23(9-7-22)35-16-28(17-35)19-38-20-28;1-2/h1,4-5,15,21-23,33-34H,6-14,16-20H2;2H,1H3.

What are the key properties of methanol;N-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]-2-[3-(oxan-4-ylamino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

methanol;N-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]-2-[3-(oxan-4-ylamino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 562.68 g/mol, XLogP of 3.99, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methanol;N-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]-2-[3-(oxan-4-ylamino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 156712230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).