4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propoxy]quinazoline

C27H29F4N5O3 — CID 10128827

IUPAC4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propoxy]quinazoline
SMILESCOc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C27H29F4N5O3/c1-17-12-18-20(34-17)4-5-22(25(18)28)39-26-19-13-23(37-2)24(14-21(19)32-16-33-26)38-11-3-6-35-7-9-36(10-8-35)15-27(29,30)31/h4-5,12-14,16,34H,3,6-11,15H2,1-2H3
InChIKeyVEZNTDNGOMLOTM-UHFFFAOYSA-N
MW547.55 g/mol
LogP5.31
Rot. Bonds9

About 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propoxy]quinazoline

4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propoxy]quinazoline (PubChem CID 10128827) has the molecular formula C27H29F4N5O3 and a molecular weight of 547.55 g/mol. Its IUPAC name is 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propoxy]quinazoline.

Molecular Properties

Compound Name4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propoxy]quinazoline
PubChem CID10128827
Molecular FormulaC27H29F4N5O3
Molecular Weight547.55 g/mol
Exact Mass547.22
IUPAC Name4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propoxy]quinazoline
SMILESCOc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C27H29F4N5O3/c1-17-12-18-20(34-17)4-5-22(25(18)28)39-26-19-13-23(37-2)24(14-21(19)32-16-33-26)38-11-3-6-35-7-9-36(10-8-35)15-27(29,30)31/h4-5,12-14,16,34H,3,6-11,15H2,1-2H3
InChIKeyVEZNTDNGOMLOTM-UHFFFAOYSA-N
XLogP5.31
TPSA75.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.55
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propoxy]quinazoline?
The IUPAC name of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propoxy]quinazoline (CID 10128827) is 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propoxy]quinazoline.
What is the SMILES notation for 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propoxy]quinazoline?
The canonical SMILES for 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propoxy]quinazoline is COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propoxy]quinazoline?
The InChIKey is VEZNTDNGOMLOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F4N5O3/c1-17-12-18-20(34-17)4-5-22(25(18)28)39-26-19-13-23(37-2)24(14-21(19)32-16-33-26)38-11-3-6-35-7-9-36(10-8-35)15-27(29,30)31/h4-5,12-14,16,34H,3,6-11,15H2,1-2H3.
What are the key properties of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propoxy]quinazoline?
4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propoxy]quinazoline has a molecular weight of 547.55 g/mol, XLogP of 5.31, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propoxy]quinazoline is sourced from PubChem (CID 10128827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).