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

C29H26FN5O3 — CID 86281830

IUPAC1-[5-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-fluoro-2,3-dihydroindol-1-yl]-2-(2-methyl-1H-indol-3-yl)ethanone
SMILESCOc1cc2ncnc(Nc3ccc4c(c3F)CCN4C(=O)Cc3c(C)[nH]c4ccccc34)c2cc1OC
InChIInChI=1S/C29H26FN5O3/c1-16-19(17-6-4-5-7-21(17)33-16)13-27(36)35-11-10-18-24(35)9-8-22(28(18)30)34-29-20-12-25(37-2)26(38-3)14-23(20)31-15-32-29/h4-9,12,14-15,33H,10-11,13H2,1-3H3,(H,31,32,34)
InChIKeyPWKQWWYOOHQCAO-UHFFFAOYSA-N
MW511.56 g/mol
LogP5.45
Rot. Bonds6

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

1-[5-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-fluoro-2,3-dihydroindol-1-yl]-2-(2-methyl-1H-indol-3-yl)ethanone (PubChem CID 86281830) 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]-4-fluoro-2,3-dihydroindol-1-yl]-2-(2-methyl-1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name1-[5-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-fluoro-2,3-dihydroindol-1-yl]-2-(2-methyl-1H-indol-3-yl)ethanone
PubChem CID86281830
Molecular FormulaC29H26FN5O3
Molecular Weight511.56 g/mol
Exact Mass511.20
IUPAC Name1-[5-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-fluoro-2,3-dihydroindol-1-yl]-2-(2-methyl-1H-indol-3-yl)ethanone
SMILESCOc1cc2ncnc(Nc3ccc4c(c3F)CCN4C(=O)Cc3c(C)[nH]c4ccccc34)c2cc1OC
InChIInChI=1S/C29H26FN5O3/c1-16-19(17-6-4-5-7-21(17)33-16)13-27(36)35-11-10-18-24(35)9-8-22(28(18)30)34-29-20-12-25(37-2)26(38-3)14-23(20)31-15-32-29/h4-9,12,14-15,33H,10-11,13H2,1-3H3,(H,31,32,34)
InChIKeyPWKQWWYOOHQCAO-UHFFFAOYSA-N
XLogP5.45
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.56
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-fluoro-2,3-dihydroindol-1-yl]-2-(2-methyl-1H-indol-3-yl)ethanone?
The IUPAC name of 1-[5-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-fluoro-2,3-dihydroindol-1-yl]-2-(2-methyl-1H-indol-3-yl)ethanone (CID 86281830) is 1-[5-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-fluoro-2,3-dihydroindol-1-yl]-2-(2-methyl-1H-indol-3-yl)ethanone.
What is the SMILES notation for 1-[5-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-fluoro-2,3-dihydroindol-1-yl]-2-(2-methyl-1H-indol-3-yl)ethanone?
The canonical SMILES for 1-[5-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-fluoro-2,3-dihydroindol-1-yl]-2-(2-methyl-1H-indol-3-yl)ethanone is COc1cc2ncnc(Nc3ccc4c(c3F)CCN4C(=O)Cc3c(C)[nH]c4ccccc34)c2cc1OC.
What is the InChIKey of 1-[5-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-fluoro-2,3-dihydroindol-1-yl]-2-(2-methyl-1H-indol-3-yl)ethanone?
The InChIKey is PWKQWWYOOHQCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN5O3/c1-16-19(17-6-4-5-7-21(17)33-16)13-27(36)35-11-10-18-24(35)9-8-22(28(18)30)34-29-20-12-25(37-2)26(38-3)14-23(20)31-15-32-29/h4-9,12,14-15,33H,10-11,13H2,1-3H3,(H,31,32,34).
What are the key properties of 1-[5-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-fluoro-2,3-dihydroindol-1-yl]-2-(2-methyl-1H-indol-3-yl)ethanone?
1-[5-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-fluoro-2,3-dihydroindol-1-yl]-2-(2-methyl-1H-indol-3-yl)ethanone has a molecular weight of 511.56 g/mol, XLogP of 5.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-fluoro-2,3-dihydroindol-1-yl]-2-(2-methyl-1H-indol-3-yl)ethanone is sourced from PubChem (CID 86281830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).