N-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-2-[4-(trifluoromethyl)phenyl]quinazolin-4-amine

C27H23F3N4O2 — CID 135134614

IUPACN-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-2-[4-(trifluoromethyl)phenyl]quinazolin-4-amine
SMILESCOc1cc2nc(-c3ccc(C(F)(F)F)cc3)nc(NCCc3c[nH]c4ccccc34)c2cc1OC
InChIInChI=1S/C27H23F3N4O2/c1-35-23-13-20-22(14-24(23)36-2)33-25(16-7-9-18(10-8-16)27(28,29)30)34-26(20)31-12-11-17-15-32-21-6-4-3-5-19(17)21/h3-10,13-15,32H,11-12H2,1-2H3,(H,31,33,34)
InChIKeyMQQSBSMUCBITOX-UHFFFAOYSA-N
MW492.50 g/mol
LogP6.47
Rot. Bonds7

About N-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-2-[4-(trifluoromethyl)phenyl]quinazolin-4-amine

N-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-2-[4-(trifluoromethyl)phenyl]quinazolin-4-amine (PubChem CID 135134614) has the molecular formula C27H23F3N4O2 and a molecular weight of 492.50 g/mol. Its IUPAC name is N-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-2-[4-(trifluoromethyl)phenyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-2-[4-(trifluoromethyl)phenyl]quinazolin-4-amine
PubChem CID135134614
Molecular FormulaC27H23F3N4O2
Molecular Weight492.50 g/mol
Exact Mass492.18
IUPAC NameN-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-2-[4-(trifluoromethyl)phenyl]quinazolin-4-amine
SMILESCOc1cc2nc(-c3ccc(C(F)(F)F)cc3)nc(NCCc3c[nH]c4ccccc34)c2cc1OC
InChIInChI=1S/C27H23F3N4O2/c1-35-23-13-20-22(14-24(23)36-2)33-25(16-7-9-18(10-8-16)27(28,29)30)34-26(20)31-12-11-17-15-32-21-6-4-3-5-19(17)21/h3-10,13-15,32H,11-12H2,1-2H3,(H,31,33,34)
InChIKeyMQQSBSMUCBITOX-UHFFFAOYSA-N
XLogP6.47
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.50
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-2-[4-(trifluoromethyl)phenyl]quinazolin-4-amine?
The IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-2-[4-(trifluoromethyl)phenyl]quinazolin-4-amine (CID 135134614) is N-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-2-[4-(trifluoromethyl)phenyl]quinazolin-4-amine.
What is the SMILES notation for N-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-2-[4-(trifluoromethyl)phenyl]quinazolin-4-amine?
The canonical SMILES for N-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-2-[4-(trifluoromethyl)phenyl]quinazolin-4-amine is COc1cc2nc(-c3ccc(C(F)(F)F)cc3)nc(NCCc3c[nH]c4ccccc34)c2cc1OC.
What is the InChIKey of N-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-2-[4-(trifluoromethyl)phenyl]quinazolin-4-amine?
The InChIKey is MQQSBSMUCBITOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O2/c1-35-23-13-20-22(14-24(23)36-2)33-25(16-7-9-18(10-8-16)27(28,29)30)34-26(20)31-12-11-17-15-32-21-6-4-3-5-19(17)21/h3-10,13-15,32H,11-12H2,1-2H3,(H,31,33,34).
What are the key properties of N-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-2-[4-(trifluoromethyl)phenyl]quinazolin-4-amine?
N-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-2-[4-(trifluoromethyl)phenyl]quinazolin-4-amine has a molecular weight of 492.50 g/mol, XLogP of 6.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-2-[4-(trifluoromethyl)phenyl]quinazolin-4-amine is sourced from PubChem (CID 135134614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).