N-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-2-quinolin-8-ylquinazolin-4-amine

C29H25N5O2 — CID 135134611

IUPACN-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-2-quinolin-8-ylquinazolin-4-amine
SMILESCOc1cc2nc(-c3cccc4cccnc34)nc(NCCc3c[nH]c4ccccc34)c2cc1OC
InChIInChI=1S/C29H25N5O2/c1-35-25-15-22-24(16-26(25)36-2)33-29(21-10-5-7-18-8-6-13-30-27(18)21)34-28(22)31-14-12-19-17-32-23-11-4-3-9-20(19)23/h3-11,13,15-17,32H,12,14H2,1-2H3,(H,31,33,34)
InChIKeyZPKZARZXYQCITD-UHFFFAOYSA-N
MW475.55 g/mol
LogP6.00
Rot. Bonds7

About N-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-2-quinolin-8-ylquinazolin-4-amine

N-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-2-quinolin-8-ylquinazolin-4-amine (PubChem CID 135134611) has the molecular formula C29H25N5O2 and a molecular weight of 475.55 g/mol. Its IUPAC name is N-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-2-quinolin-8-ylquinazolin-4-amine.

Molecular Properties

Compound NameN-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-2-quinolin-8-ylquinazolin-4-amine
PubChem CID135134611
Molecular FormulaC29H25N5O2
Molecular Weight475.55 g/mol
Exact Mass475.20
IUPAC NameN-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-2-quinolin-8-ylquinazolin-4-amine
SMILESCOc1cc2nc(-c3cccc4cccnc34)nc(NCCc3c[nH]c4ccccc34)c2cc1OC
InChIInChI=1S/C29H25N5O2/c1-35-25-15-22-24(16-26(25)36-2)33-29(21-10-5-7-18-8-6-13-30-27(18)21)34-28(22)31-14-12-19-17-32-23-11-4-3-9-20(19)23/h3-11,13,15-17,32H,12,14H2,1-2H3,(H,31,33,34)
InChIKeyZPKZARZXYQCITD-UHFFFAOYSA-N
XLogP6.00
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.55
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-2-quinolin-8-ylquinazolin-4-amine?
The IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-2-quinolin-8-ylquinazolin-4-amine (CID 135134611) is N-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-2-quinolin-8-ylquinazolin-4-amine.
What is the SMILES notation for N-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-2-quinolin-8-ylquinazolin-4-amine?
The canonical SMILES for N-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-2-quinolin-8-ylquinazolin-4-amine is COc1cc2nc(-c3cccc4cccnc34)nc(NCCc3c[nH]c4ccccc34)c2cc1OC.
What is the InChIKey of N-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-2-quinolin-8-ylquinazolin-4-amine?
The InChIKey is ZPKZARZXYQCITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O2/c1-35-25-15-22-24(16-26(25)36-2)33-29(21-10-5-7-18-8-6-13-30-27(18)21)34-28(22)31-14-12-19-17-32-23-11-4-3-9-20(19)23/h3-11,13,15-17,32H,12,14H2,1-2H3,(H,31,33,34).
What are the key properties of N-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-2-quinolin-8-ylquinazolin-4-amine?
N-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-2-quinolin-8-ylquinazolin-4-amine has a molecular weight of 475.55 g/mol, XLogP of 6.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-2-quinolin-8-ylquinazolin-4-amine is sourced from PubChem (CID 135134611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).