3-[2-[2-(1H-indol-3-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid

C25H17N3O3 — CID 4978929

IUPAC3-[2-[2-(1H-indol-3-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2c(C=Cc3c[nH]c4ccccc34)nc3ccccc3c2=O)c1
InChIInChI=1S/C25H17N3O3/c29-24-20-9-2-4-11-22(20)27-23(28(24)18-7-5-6-16(14-18)25(30)31)13-12-17-15-26-21-10-3-1-8-19(17)21/h1-15,26H,(H,30,31)
InChIKeyURDDHKMGPBWKNW-UHFFFAOYSA-N
MW407.43 g/mol
LogP4.74
Rot. Bonds4

About 3-[2-[2-(1H-indol-3-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid

3-[2-[2-(1H-indol-3-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid (PubChem CID 4978929) has the molecular formula C25H17N3O3 and a molecular weight of 407.43 g/mol. Its IUPAC name is 3-[2-[2-(1H-indol-3-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[2-(1H-indol-3-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid
PubChem CID4978929
Molecular FormulaC25H17N3O3
Molecular Weight407.43 g/mol
Exact Mass407.13
IUPAC Name3-[2-[2-(1H-indol-3-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2c(C=Cc3c[nH]c4ccccc34)nc3ccccc3c2=O)c1
InChIInChI=1S/C25H17N3O3/c29-24-20-9-2-4-11-22(20)27-23(28(24)18-7-5-6-16(14-18)25(30)31)13-12-17-15-26-21-10-3-1-8-19(17)21/h1-15,26H,(H,30,31)
InChIKeyURDDHKMGPBWKNW-UHFFFAOYSA-N
XLogP4.74
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-bromo-2-[(E)-2-(1H-indol-3-yl)ethenyl]-3-phenylquinazolin-4-one
CID 135538321
3-[2-[2-(3,4-difluorophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid
CID 71819828
3-[2-[(E)-2-(5-cyanothiophen-2-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid
CID 155526108
3-[2-[(E)-2-(4-methylphenyl)ethenyl]-4-oxoquinazolin-3-yl]benzamide
CID 118858186
3-benzyl-2-[(E)-2-(1H-indol-3-yl)ethenyl]quinazolin-4-one
CID 135408354
4-[2-[(Z)-2-(4-hydroxyphenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid
CID 135419107
3-(3-chlorophenyl)-2-[2-(2-chlorophenyl)ethenyl]quinazolin-4-one
CID 2965083
2-[2-(2-hydroxyphenyl)ethenyl]-3-(3-methoxyphenyl)quinazolin-4-one
CID 632826
2-[2-(3-hydroxyphenyl)ethenyl]-3-phenylquinazolin-4-one
CID 67228667
2-[2-(1H-indol-3-yl)ethenyl]-6-iodo-3-methylquinazolin-4-one
CID 2909271
2-[(E)-2-(5-methoxy-1H-indol-3-yl)ethenyl]-3-(2-methoxyphenyl)quinazolin-4-one
CID 135584614
3-(4-hydroxyphenyl)-2-[(Z)-2-(2-hydroxyphenyl)ethenyl]quinazolin-4-one
CID 135984240

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(1H-indol-3-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid?
The IUPAC name of 3-[2-[2-(1H-indol-3-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid (CID 4978929) is 3-[2-[2-(1H-indol-3-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid.
What is the SMILES notation for 3-[2-[2-(1H-indol-3-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid?
The canonical SMILES for 3-[2-[2-(1H-indol-3-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid is O=C(O)c1cccc(-n2c(C=Cc3c[nH]c4ccccc34)nc3ccccc3c2=O)c1.
What is the InChIKey of 3-[2-[2-(1H-indol-3-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid?
The InChIKey is URDDHKMGPBWKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N3O3/c29-24-20-9-2-4-11-22(20)27-23(28(24)18-7-5-6-16(14-18)25(30)31)13-12-17-15-26-21-10-3-1-8-19(17)21/h1-15,26H,(H,30,31).
What are the key properties of 3-[2-[2-(1H-indol-3-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid?
3-[2-[2-(1H-indol-3-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid has a molecular weight of 407.43 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(1H-indol-3-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid is sourced from PubChem (CID 4978929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).