3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-ylamino)benzoic acid

C17H16N4O2 — CID 10638517

IUPAC3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-ylamino)benzoic acid
SMILESO=C(O)c1cccc(Nc2ncnc3[nH]c4c(c23)CCCC4)c1
InChIInChI=1S/C17H16N4O2/c22-17(23)10-4-3-5-11(8-10)20-15-14-12-6-1-2-7-13(12)21-16(14)19-9-18-15/h3-5,8-9H,1-2,6-7H2,(H,22,23)(H2,18,19,20,21)
InChIKeyGIZBQMSKVMDJML-UHFFFAOYSA-N
MW308.34 g/mol
LogP3.28
Rot. Bonds3

About 3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-ylamino)benzoic acid

3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-ylamino)benzoic acid (PubChem CID 10638517) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is 3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-ylamino)benzoic acid.

Molecular Properties

Compound Name3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-ylamino)benzoic acid
PubChem CID10638517
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Name3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-ylamino)benzoic acid
SMILESO=C(O)c1cccc(Nc2ncnc3[nH]c4c(c23)CCCC4)c1
InChIInChI=1S/C17H16N4O2/c22-17(23)10-4-3-5-11(8-10)20-15-14-12-6-1-2-7-13(12)21-16(14)19-9-18-15/h3-5,8-9H,1-2,6-7H2,(H,22,23)(H2,18,19,20,21)
InChIKeyGIZBQMSKVMDJML-UHFFFAOYSA-N
XLogP3.28
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-ylamino)benzoic acid?
The IUPAC name of 3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-ylamino)benzoic acid (CID 10638517) is 3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-ylamino)benzoic acid.
What is the SMILES notation for 3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-ylamino)benzoic acid?
The canonical SMILES for 3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-ylamino)benzoic acid is O=C(O)c1cccc(Nc2ncnc3[nH]c4c(c23)CCCC4)c1.
What is the InChIKey of 3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-ylamino)benzoic acid?
The InChIKey is GIZBQMSKVMDJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2/c22-17(23)10-4-3-5-11(8-10)20-15-14-12-6-1-2-7-13(12)21-16(14)19-9-18-15/h3-5,8-9H,1-2,6-7H2,(H,22,23)(H2,18,19,20,21).
What are the key properties of 3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-ylamino)benzoic acid?
3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-ylamino)benzoic acid has a molecular weight of 308.34 g/mol, XLogP of 3.28, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-ylamino)benzoic acid is sourced from PubChem (CID 10638517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).