4-[3-(6-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-2-(1-methylpyrazol-4-yl)-1H-indole-7-carboxamide

C28H21FN6O2 — CID 86762964

IUPAC4-[3-(6-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-2-(1-methylpyrazol-4-yl)-1H-indole-7-carboxamide
SMILESCc1c(-c2ccc(C(N)=O)c3[nH]c(-c4cnn(C)c4)cc23)cccc1-n1cnc2ccc(F)cc2c1=O
InChIInChI=1S/C28H21FN6O2/c1-15-18(4-3-5-25(15)35-14-31-23-9-6-17(29)10-22(23)28(35)37)19-7-8-20(27(30)36)26-21(19)11-24(33-26)16-12-32-34(2)13-16/h3-14,33H,1-2H3,(H2,30,36)
InChIKeyJTPFQOLQQCPYBC-UHFFFAOYSA-N
MW492.51 g/mol
LogP4.48
Rot. Bonds4

About 4-[3-(6-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-2-(1-methylpyrazol-4-yl)-1H-indole-7-carboxamide

4-[3-(6-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-2-(1-methylpyrazol-4-yl)-1H-indole-7-carboxamide (PubChem CID 86762964) has the molecular formula C28H21FN6O2 and a molecular weight of 492.51 g/mol. Its IUPAC name is 4-[3-(6-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-2-(1-methylpyrazol-4-yl)-1H-indole-7-carboxamide.

Molecular Properties

Compound Name4-[3-(6-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-2-(1-methylpyrazol-4-yl)-1H-indole-7-carboxamide
PubChem CID86762964
Molecular FormulaC28H21FN6O2
Molecular Weight492.51 g/mol
Exact Mass492.17
IUPAC Name4-[3-(6-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-2-(1-methylpyrazol-4-yl)-1H-indole-7-carboxamide
SMILESCc1c(-c2ccc(C(N)=O)c3[nH]c(-c4cnn(C)c4)cc23)cccc1-n1cnc2ccc(F)cc2c1=O
InChIInChI=1S/C28H21FN6O2/c1-15-18(4-3-5-25(15)35-14-31-23-9-6-17(29)10-22(23)28(35)37)19-7-8-20(27(30)36)26-21(19)11-24(33-26)16-12-32-34(2)13-16/h3-14,33H,1-2H3,(H2,30,36)
InChIKeyJTPFQOLQQCPYBC-UHFFFAOYSA-N
XLogP4.48
TPSA111.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.51
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(6-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-2-(1-methylpyrazol-4-yl)-1H-indole-7-carboxamide?
The IUPAC name of 4-[3-(6-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-2-(1-methylpyrazol-4-yl)-1H-indole-7-carboxamide (CID 86762964) is 4-[3-(6-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-2-(1-methylpyrazol-4-yl)-1H-indole-7-carboxamide.
What is the SMILES notation for 4-[3-(6-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-2-(1-methylpyrazol-4-yl)-1H-indole-7-carboxamide?
The canonical SMILES for 4-[3-(6-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-2-(1-methylpyrazol-4-yl)-1H-indole-7-carboxamide is Cc1c(-c2ccc(C(N)=O)c3[nH]c(-c4cnn(C)c4)cc23)cccc1-n1cnc2ccc(F)cc2c1=O.
What is the InChIKey of 4-[3-(6-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-2-(1-methylpyrazol-4-yl)-1H-indole-7-carboxamide?
The InChIKey is JTPFQOLQQCPYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21FN6O2/c1-15-18(4-3-5-25(15)35-14-31-23-9-6-17(29)10-22(23)28(35)37)19-7-8-20(27(30)36)26-21(19)11-24(33-26)16-12-32-34(2)13-16/h3-14,33H,1-2H3,(H2,30,36).
What are the key properties of 4-[3-(6-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-2-(1-methylpyrazol-4-yl)-1H-indole-7-carboxamide?
4-[3-(6-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-2-(1-methylpyrazol-4-yl)-1H-indole-7-carboxamide has a molecular weight of 492.51 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(6-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-2-(1-methylpyrazol-4-yl)-1H-indole-7-carboxamide is sourced from PubChem (CID 86762964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).