2-[4-(3-bromoanilino)pyrrolo[3,2-g]quinazolin-8-yl]acetic acid

C18H13BrN4O2 — CID 5328291

IUPAC2-[4-(3-bromoanilino)pyrrolo[3,2-g]quinazolin-8-yl]acetic acid
SMILESO=C(O)Cn1ccc2cc3c(Nc4cccc(Br)c4)ncnc3cc21
InChIInChI=1S/C18H13BrN4O2/c19-12-2-1-3-13(7-12)22-18-14-6-11-4-5-23(9-17(24)25)16(11)8-15(14)20-10-21-18/h1-8,10H,9H2,(H,24,25)(H,20,21,22)
InChIKeyCBFIWURGLMUIDN-UHFFFAOYSA-N
MW397.23 g/mol
LogP4.18
Rot. Bonds4

About 2-[4-(3-bromoanilino)pyrrolo[3,2-g]quinazolin-8-yl]acetic acid

2-[4-(3-bromoanilino)pyrrolo[3,2-g]quinazolin-8-yl]acetic acid (PubChem CID 5328291) has the molecular formula C18H13BrN4O2 and a molecular weight of 397.23 g/mol. Its IUPAC name is 2-[4-(3-bromoanilino)pyrrolo[3,2-g]quinazolin-8-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-bromoanilino)pyrrolo[3,2-g]quinazolin-8-yl]acetic acid
PubChem CID5328291
Molecular FormulaC18H13BrN4O2
Molecular Weight397.23 g/mol
Exact Mass396.02
IUPAC Name2-[4-(3-bromoanilino)pyrrolo[3,2-g]quinazolin-8-yl]acetic acid
SMILESO=C(O)Cn1ccc2cc3c(Nc4cccc(Br)c4)ncnc3cc21
InChIInChI=1S/C18H13BrN4O2/c19-12-2-1-3-13(7-12)22-18-14-6-11-4-5-23(9-17(24)25)16(11)8-15(14)20-10-21-18/h1-8,10H,9H2,(H,24,25)(H,20,21,22)
InChIKeyCBFIWURGLMUIDN-UHFFFAOYSA-N
XLogP4.18
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.23
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromoanilino)pyrrolo[3,2-g]quinazolin-8-yl]acetic acid?
The IUPAC name of 2-[4-(3-bromoanilino)pyrrolo[3,2-g]quinazolin-8-yl]acetic acid (CID 5328291) is 2-[4-(3-bromoanilino)pyrrolo[3,2-g]quinazolin-8-yl]acetic acid.
What is the SMILES notation for 2-[4-(3-bromoanilino)pyrrolo[3,2-g]quinazolin-8-yl]acetic acid?
The canonical SMILES for 2-[4-(3-bromoanilino)pyrrolo[3,2-g]quinazolin-8-yl]acetic acid is O=C(O)Cn1ccc2cc3c(Nc4cccc(Br)c4)ncnc3cc21.
What is the InChIKey of 2-[4-(3-bromoanilino)pyrrolo[3,2-g]quinazolin-8-yl]acetic acid?
The InChIKey is CBFIWURGLMUIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN4O2/c19-12-2-1-3-13(7-12)22-18-14-6-11-4-5-23(9-17(24)25)16(11)8-15(14)20-10-21-18/h1-8,10H,9H2,(H,24,25)(H,20,21,22).
What are the key properties of 2-[4-(3-bromoanilino)pyrrolo[3,2-g]quinazolin-8-yl]acetic acid?
2-[4-(3-bromoanilino)pyrrolo[3,2-g]quinazolin-8-yl]acetic acid has a molecular weight of 397.23 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-bromoanilino)pyrrolo[3,2-g]quinazolin-8-yl]acetic acid is sourced from PubChem (CID 5328291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).