1-[5-[(6,7-dimethoxyquinazolin-4-yl)amino]-2,3-dihydroindol-1-yl]-2-(6-fluoro-2-methylindol-1-yl)ethanone

C29H26FN5O3 — CID 86281960

IUPAC1-[5-[(6,7-dimethoxyquinazolin-4-yl)amino]-2,3-dihydroindol-1-yl]-2-(6-fluoro-2-methylindol-1-yl)ethanone
SMILESCOc1cc2ncnc(Nc3ccc4c(c3)CCN4C(=O)Cn3c(C)cc4ccc(F)cc43)c2cc1OC
InChIInChI=1S/C29H26FN5O3/c1-17-10-18-4-5-20(30)12-25(18)35(17)15-28(36)34-9-8-19-11-21(6-7-24(19)34)33-29-22-13-26(37-2)27(38-3)14-23(22)31-16-32-29/h4-7,10-14,16H,8-9,15H2,1-3H3,(H,31,32,33)
InChIKeyXXCYJMYHDLAATR-UHFFFAOYSA-N
MW511.56 g/mol
LogP5.38
Rot. Bonds6

About 1-[5-[(6,7-dimethoxyquinazolin-4-yl)amino]-2,3-dihydroindol-1-yl]-2-(6-fluoro-2-methylindol-1-yl)ethanone

1-[5-[(6,7-dimethoxyquinazolin-4-yl)amino]-2,3-dihydroindol-1-yl]-2-(6-fluoro-2-methylindol-1-yl)ethanone (PubChem CID 86281960) has the molecular formula C29H26FN5O3 and a molecular weight of 511.56 g/mol. Its IUPAC name is 1-[5-[(6,7-dimethoxyquinazolin-4-yl)amino]-2,3-dihydroindol-1-yl]-2-(6-fluoro-2-methylindol-1-yl)ethanone.

Molecular Properties

Compound Name1-[5-[(6,7-dimethoxyquinazolin-4-yl)amino]-2,3-dihydroindol-1-yl]-2-(6-fluoro-2-methylindol-1-yl)ethanone
PubChem CID86281960
Molecular FormulaC29H26FN5O3
Molecular Weight511.56 g/mol
Exact Mass511.20
IUPAC Name1-[5-[(6,7-dimethoxyquinazolin-4-yl)amino]-2,3-dihydroindol-1-yl]-2-(6-fluoro-2-methylindol-1-yl)ethanone
SMILESCOc1cc2ncnc(Nc3ccc4c(c3)CCN4C(=O)Cn3c(C)cc4ccc(F)cc43)c2cc1OC
InChIInChI=1S/C29H26FN5O3/c1-17-10-18-4-5-20(30)12-25(18)35(17)15-28(36)34-9-8-19-11-21(6-7-24(19)34)33-29-22-13-26(37-2)27(38-3)14-23(22)31-16-32-29/h4-7,10-14,16H,8-9,15H2,1-3H3,(H,31,32,33)
InChIKeyXXCYJMYHDLAATR-UHFFFAOYSA-N
XLogP5.38
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.56
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(6,7-dimethoxyquinazolin-4-yl)amino]-2,3-dihydroindol-1-yl]-2-(6-fluoro-2-methylindol-1-yl)ethanone?
The IUPAC name of 1-[5-[(6,7-dimethoxyquinazolin-4-yl)amino]-2,3-dihydroindol-1-yl]-2-(6-fluoro-2-methylindol-1-yl)ethanone (CID 86281960) is 1-[5-[(6,7-dimethoxyquinazolin-4-yl)amino]-2,3-dihydroindol-1-yl]-2-(6-fluoro-2-methylindol-1-yl)ethanone.
What is the SMILES notation for 1-[5-[(6,7-dimethoxyquinazolin-4-yl)amino]-2,3-dihydroindol-1-yl]-2-(6-fluoro-2-methylindol-1-yl)ethanone?
The canonical SMILES for 1-[5-[(6,7-dimethoxyquinazolin-4-yl)amino]-2,3-dihydroindol-1-yl]-2-(6-fluoro-2-methylindol-1-yl)ethanone is COc1cc2ncnc(Nc3ccc4c(c3)CCN4C(=O)Cn3c(C)cc4ccc(F)cc43)c2cc1OC.
What is the InChIKey of 1-[5-[(6,7-dimethoxyquinazolin-4-yl)amino]-2,3-dihydroindol-1-yl]-2-(6-fluoro-2-methylindol-1-yl)ethanone?
The InChIKey is XXCYJMYHDLAATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN5O3/c1-17-10-18-4-5-20(30)12-25(18)35(17)15-28(36)34-9-8-19-11-21(6-7-24(19)34)33-29-22-13-26(37-2)27(38-3)14-23(22)31-16-32-29/h4-7,10-14,16H,8-9,15H2,1-3H3,(H,31,32,33).
What are the key properties of 1-[5-[(6,7-dimethoxyquinazolin-4-yl)amino]-2,3-dihydroindol-1-yl]-2-(6-fluoro-2-methylindol-1-yl)ethanone?
1-[5-[(6,7-dimethoxyquinazolin-4-yl)amino]-2,3-dihydroindol-1-yl]-2-(6-fluoro-2-methylindol-1-yl)ethanone has a molecular weight of 511.56 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(6,7-dimethoxyquinazolin-4-yl)amino]-2,3-dihydroindol-1-yl]-2-(6-fluoro-2-methylindol-1-yl)ethanone is sourced from PubChem (CID 86281960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).