5-chloro-1-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-(trifluoromethyl)-3H-indol-2-one

C25H24ClF3N4O2 — CID 71228668

IUPAC5-chloro-1-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-(trifluoromethyl)-3H-indol-2-one
SMILESCN(C)CCCOc1cnc(-c2cccc(CN3C(=O)Cc4cc(Cl)c(C(F)(F)F)cc43)c2)nc1
InChIInChI=1S/C25H24ClF3N4O2/c1-32(2)7-4-8-35-19-13-30-24(31-14-19)17-6-3-5-16(9-17)15-33-22-12-20(25(27,28)29)21(26)10-18(22)11-23(33)34/h3,5-6,9-10,12-14H,4,7-8,11,15H2,1-2H3
InChIKeyMSMBCJWGRRQXNW-UHFFFAOYSA-N
MW504.94 g/mol
LogP5.24
Rot. Bonds8

About 5-chloro-1-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-(trifluoromethyl)-3H-indol-2-one

5-chloro-1-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-(trifluoromethyl)-3H-indol-2-one (PubChem CID 71228668) has the molecular formula C25H24ClF3N4O2 and a molecular weight of 504.94 g/mol. Its IUPAC name is 5-chloro-1-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-(trifluoromethyl)-3H-indol-2-one.

Molecular Properties

Compound Name5-chloro-1-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-(trifluoromethyl)-3H-indol-2-one
PubChem CID71228668
Molecular FormulaC25H24ClF3N4O2
Molecular Weight504.94 g/mol
Exact Mass504.15
IUPAC Name5-chloro-1-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-(trifluoromethyl)-3H-indol-2-one
SMILESCN(C)CCCOc1cnc(-c2cccc(CN3C(=O)Cc4cc(Cl)c(C(F)(F)F)cc43)c2)nc1
InChIInChI=1S/C25H24ClF3N4O2/c1-32(2)7-4-8-35-19-13-30-24(31-14-19)17-6-3-5-16(9-17)15-33-22-12-20(25(27,28)29)21(26)10-18(22)11-23(33)34/h3,5-6,9-10,12-14H,4,7-8,11,15H2,1-2H3
InChIKeyMSMBCJWGRRQXNW-UHFFFAOYSA-N
XLogP5.24
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.94
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-(trifluoromethyl)-3H-indol-2-one?
The IUPAC name of 5-chloro-1-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-(trifluoromethyl)-3H-indol-2-one (CID 71228668) is 5-chloro-1-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-(trifluoromethyl)-3H-indol-2-one.
What is the SMILES notation for 5-chloro-1-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-(trifluoromethyl)-3H-indol-2-one?
The canonical SMILES for 5-chloro-1-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-(trifluoromethyl)-3H-indol-2-one is CN(C)CCCOc1cnc(-c2cccc(CN3C(=O)Cc4cc(Cl)c(C(F)(F)F)cc43)c2)nc1.
What is the InChIKey of 5-chloro-1-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-(trifluoromethyl)-3H-indol-2-one?
The InChIKey is MSMBCJWGRRQXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF3N4O2/c1-32(2)7-4-8-35-19-13-30-24(31-14-19)17-6-3-5-16(9-17)15-33-22-12-20(25(27,28)29)21(26)10-18(22)11-23(33)34/h3,5-6,9-10,12-14H,4,7-8,11,15H2,1-2H3.
What are the key properties of 5-chloro-1-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-(trifluoromethyl)-3H-indol-2-one?
5-chloro-1-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-(trifluoromethyl)-3H-indol-2-one has a molecular weight of 504.94 g/mol, XLogP of 5.24, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-(trifluoromethyl)-3H-indol-2-one is sourced from PubChem (CID 71228668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).