3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoic acid

C27H29F3N4O3 — CID 130337908

IUPAC3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoic acid
SMILESCOc1cc(C(=O)O)ccc1NCC#Cc1cc2c(NC3CCN(C)CC3)cccc2n1CC(F)(F)F
InChIInChI=1S/C27H29F3N4O3/c1-33-13-10-19(11-14-33)32-22-6-3-7-24-21(22)16-20(34(24)17-27(28,29)30)5-4-12-31-23-9-8-18(26(35)36)15-25(23)37-2/h3,6-9,15-16,19,31-32H,10-14,17H2,1-2H3,(H,35,36)
InChIKeyPBUVYOOJTSWBBC-UHFFFAOYSA-N
MW514.55 g/mol
LogP4.88
Rot. Bonds7

About 3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoic acid

3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoic acid (PubChem CID 130337908) has the molecular formula C27H29F3N4O3 and a molecular weight of 514.55 g/mol. Its IUPAC name is 3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoic acid.

Molecular Properties

Compound Name3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoic acid
PubChem CID130337908
Molecular FormulaC27H29F3N4O3
Molecular Weight514.55 g/mol
Exact Mass514.22
IUPAC Name3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoic acid
SMILESCOc1cc(C(=O)O)ccc1NCC#Cc1cc2c(NC3CCN(C)CC3)cccc2n1CC(F)(F)F
InChIInChI=1S/C27H29F3N4O3/c1-33-13-10-19(11-14-33)32-22-6-3-7-24-21(22)16-20(34(24)17-27(28,29)30)5-4-12-31-23-9-8-18(26(35)36)15-25(23)37-2/h3,6-9,15-16,19,31-32H,10-14,17H2,1-2H3,(H,35,36)
InChIKeyPBUVYOOJTSWBBC-UHFFFAOYSA-N
XLogP4.88
TPSA78.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.55
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoic acid?
The IUPAC name of 3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoic acid (CID 130337908) is 3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoic acid.
What is the SMILES notation for 3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoic acid?
The canonical SMILES for 3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoic acid is COc1cc(C(=O)O)ccc1NCC#Cc1cc2c(NC3CCN(C)CC3)cccc2n1CC(F)(F)F.
What is the InChIKey of 3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoic acid?
The InChIKey is PBUVYOOJTSWBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O3/c1-33-13-10-19(11-14-33)32-22-6-3-7-24-21(22)16-20(34(24)17-27(28,29)30)5-4-12-31-23-9-8-18(26(35)36)15-25(23)37-2/h3,6-9,15-16,19,31-32H,10-14,17H2,1-2H3,(H,35,36).
What are the key properties of 3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoic acid?
3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoic acid has a molecular weight of 514.55 g/mol, XLogP of 4.88, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoic acid is sourced from PubChem (CID 130337908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).