4-[3-[4-amino-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid;1-(3-fluoropiperidin-1-yl)-3-methoxypropan-2-ol

C30H36F4N4O5 — CID 156712708

About 4-[3-[4-amino-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid;1-(3-fluoropiperidin-1-yl)-3-methoxypropan-2-ol

4-[3-[4-amino-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid;1-(3-fluoropiperidin-1-yl)-3-methoxypropan-2-ol (PubChem CID 156712708) has the molecular formula C30H36F4N4O5 and a molecular weight of 608.63 g/mol. Its IUPAC name is 4-[3-[4-amino-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid;1-(3-fluoropiperidin-1-yl)-3-methoxypropan-2-ol.

Molecular Properties

• Compound Name: 4-[3-[4-amino-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid;1-(3-fluoropiperidin-1-yl)-3-methoxypropan-2-ol
• PubChem CID: 156712708
• Molecular Formula: C30H36F4N4O5
• Molecular Weight: 608.63 g/mol
• Exact Mass: 608.26
• IUPAC Name: 4-[3-[4-amino-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid;1-(3-fluoropiperidin-1-yl)-3-methoxypropan-2-ol
• SMILES: COCC(O)CN1CCCC(F)C1.COc1cc(C(=O)O)ccc1NCC#Cc1cc2c(N)cccc2n1CC(F)(F)F
• InChI: InChI=1S/C21H18F3N3O3.C9H18FNO2/c1-30-19-10-13(20(28)29)7-8-17(19)26-9-3-4-14-11-15-16(25)5-2-6-18(15)27(14)12-21(22,23)24;1-13-7-9(12)6-11-4-2-3-8(10)5-11/h2,5-8,10-11,26H,9,12,25H2,1H3,(H,28,29);8-9,12H,2-7H2,1H3
• InChIKey: XISNJVFHUYPBEV-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 122.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.63
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-amino-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid;1-(3-fluoropiperidin-1-yl)-3-methoxypropan-2-ol?

The IUPAC name of 4-[3-[4-amino-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid;1-(3-fluoropiperidin-1-yl)-3-methoxypropan-2-ol (CID 156712708) is 4-[3-[4-amino-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid;1-(3-fluoropiperidin-1-yl)-3-methoxypropan-2-ol.

What is the SMILES notation for 4-[3-[4-amino-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid;1-(3-fluoropiperidin-1-yl)-3-methoxypropan-2-ol?

The canonical SMILES for 4-[3-[4-amino-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid;1-(3-fluoropiperidin-1-yl)-3-methoxypropan-2-ol is COCC(O)CN1CCCC(F)C1.COc1cc(C(=O)O)ccc1NCC#Cc1cc2c(N)cccc2n1CC(F)(F)F.

What is the InChIKey of 4-[3-[4-amino-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid;1-(3-fluoropiperidin-1-yl)-3-methoxypropan-2-ol?

The InChIKey is XISNJVFHUYPBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O3.C9H18FNO2/c1-30-19-10-13(20(28)29)7-8-17(19)26-9-3-4-14-11-15-16(25)5-2-6-18(15)27(14)12-21(22,23)24;1-13-7-9(12)6-11-4-2-3-8(10)5-11/h2,5-8,10-11,26H,9,12,25H2,1H3,(H,28,29);8-9,12H,2-7H2,1H3.

What are the key properties of 4-[3-[4-amino-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid;1-(3-fluoropiperidin-1-yl)-3-methoxypropan-2-ol?

4-[3-[4-amino-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid;1-(3-fluoropiperidin-1-yl)-3-methoxypropan-2-ol has a molecular weight of 608.63 g/mol, XLogP of 4.38, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-amino-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid;1-(3-fluoropiperidin-1-yl)-3-methoxypropan-2-ol is sourced from PubChem (CID 156712708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).