2-(4-amino-6-phenylpyrimido[4,5-b]indol-9-yl)acetic acid

C18H14N4O2 — CID 156876796

IUPAC2-(4-amino-6-phenylpyrimido[4,5-b]indol-9-yl)acetic acid
SMILESNc1ncnc2c1c1cc(-c3ccccc3)ccc1n2CC(=O)O
InChIInChI=1S/C18H14N4O2/c19-17-16-13-8-12(11-4-2-1-3-5-11)6-7-14(13)22(9-15(23)24)18(16)21-10-20-17/h1-8,10H,9H2,(H,23,24)(H2,19,20,21)
InChIKeyBNQYFWPYKXPZAQ-UHFFFAOYSA-N
MW318.34 g/mol
LogP2.92
Rot. Bonds3

About 2-(4-amino-6-phenylpyrimido[4,5-b]indol-9-yl)acetic acid

2-(4-amino-6-phenylpyrimido[4,5-b]indol-9-yl)acetic acid (PubChem CID 156876796) has the molecular formula C18H14N4O2 and a molecular weight of 318.34 g/mol. Its IUPAC name is 2-(4-amino-6-phenylpyrimido[4,5-b]indol-9-yl)acetic acid.

Molecular Properties

Compound Name2-(4-amino-6-phenylpyrimido[4,5-b]indol-9-yl)acetic acid
PubChem CID156876796
Molecular FormulaC18H14N4O2
Molecular Weight318.34 g/mol
Exact Mass318.11
IUPAC Name2-(4-amino-6-phenylpyrimido[4,5-b]indol-9-yl)acetic acid
SMILESNc1ncnc2c1c1cc(-c3ccccc3)ccc1n2CC(=O)O
InChIInChI=1S/C18H14N4O2/c19-17-16-13-8-12(11-4-2-1-3-5-11)6-7-14(13)22(9-15(23)24)18(16)21-10-20-17/h1-8,10H,9H2,(H,23,24)(H2,19,20,21)
InChIKeyBNQYFWPYKXPZAQ-UHFFFAOYSA-N
XLogP2.92
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-6-phenylpyrimido[4,5-b]indol-9-yl)acetic acid?
The IUPAC name of 2-(4-amino-6-phenylpyrimido[4,5-b]indol-9-yl)acetic acid (CID 156876796) is 2-(4-amino-6-phenylpyrimido[4,5-b]indol-9-yl)acetic acid.
What is the SMILES notation for 2-(4-amino-6-phenylpyrimido[4,5-b]indol-9-yl)acetic acid?
The canonical SMILES for 2-(4-amino-6-phenylpyrimido[4,5-b]indol-9-yl)acetic acid is Nc1ncnc2c1c1cc(-c3ccccc3)ccc1n2CC(=O)O.
What is the InChIKey of 2-(4-amino-6-phenylpyrimido[4,5-b]indol-9-yl)acetic acid?
The InChIKey is BNQYFWPYKXPZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O2/c19-17-16-13-8-12(11-4-2-1-3-5-11)6-7-14(13)22(9-15(23)24)18(16)21-10-20-17/h1-8,10H,9H2,(H,23,24)(H2,19,20,21).
What are the key properties of 2-(4-amino-6-phenylpyrimido[4,5-b]indol-9-yl)acetic acid?
2-(4-amino-6-phenylpyrimido[4,5-b]indol-9-yl)acetic acid has a molecular weight of 318.34 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-6-phenylpyrimido[4,5-b]indol-9-yl)acetic acid is sourced from PubChem (CID 156876796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).