4-amino-9H-pyrimido[4,5-b]indole-7-carboxylic acid

C11H8N4O2 — CID 175364145

IUPAC4-amino-9H-pyrimido[4,5-b]indole-7-carboxylic acid
SMILESNc1ncnc2[nH]c3cc(C(=O)O)ccc3c12
InChIInChI=1S/C11H8N4O2/c12-9-8-6-2-1-5(11(16)17)3-7(6)15-10(8)14-4-13-9/h1-4H,(H,16,17)(H3,12,13,14,15)
InChIKeyLCPLJLVPJJYWNF-UHFFFAOYSA-N
MW228.21 g/mol
LogP1.39
Rot. Bonds1

About 4-amino-9H-pyrimido[4,5-b]indole-7-carboxylic acid

4-amino-9H-pyrimido[4,5-b]indole-7-carboxylic acid (PubChem CID 175364145) has the molecular formula C11H8N4O2 and a molecular weight of 228.21 g/mol. Its IUPAC name is 4-amino-9H-pyrimido[4,5-b]indole-7-carboxylic acid.

Molecular Properties

Compound Name4-amino-9H-pyrimido[4,5-b]indole-7-carboxylic acid
PubChem CID175364145
Molecular FormulaC11H8N4O2
Molecular Weight228.21 g/mol
Exact Mass228.06
IUPAC Name4-amino-9H-pyrimido[4,5-b]indole-7-carboxylic acid
SMILESNc1ncnc2[nH]c3cc(C(=O)O)ccc3c12
InChIInChI=1S/C11H8N4O2/c12-9-8-6-2-1-5(11(16)17)3-7(6)15-10(8)14-4-13-9/h1-4H,(H,16,17)(H3,12,13,14,15)
InChIKeyLCPLJLVPJJYWNF-UHFFFAOYSA-N
XLogP1.39
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

6,7-difluoro-9H-pyrimido[4,5-b]indol-4-amine
CID 156876979
6H-indolo[3,2-b]quinoxaline-8-carboxylic acid
CID 68570338
9,16-dioxa-2,21,23-triazatetracyclo[15.6.2.03,8.020,24]pentacosa-1(23),3(8),4,6,10,12,14,17(25),18,20(24),21-undecaene-5-carboxylic acid
CID 66718038
4-aminobenzoic acid;pyrimidine-4,5,6-triamine
CID 6713759
methyl 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-methyl-1H-indole-6-carboxylate
CID 137253896
4-[(7-acetamido-9H-pyrido[2,3-b]indol-4-yl)amino]benzoic acid
CID 169079762
3-acetyl-2-methyl-1H-indole-6-carboxylic acid
CID 105470655
2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-methyl-1H-indole-6-carboxamide
CID 137253779
1-[4-(2-piperidin-4-ylethylamino)-9H-pyrimido[4,5-b]indol-7-yl]ethanone
CID 145041709
3-chloro-9H-pyrido[2,3-b]indole-6-carboxylic acid
CID 46185400
7,14-dioxo-5,12-dihydroquinolino[2,3-b]acridine-3-carboxylic acid
CID 18344486
2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-ethyl-3-methyl-1H-indole-6-carboxamide
CID 137253774

Frequently Asked Questions

What is the IUPAC name of 4-amino-9H-pyrimido[4,5-b]indole-7-carboxylic acid?
The IUPAC name of 4-amino-9H-pyrimido[4,5-b]indole-7-carboxylic acid (CID 175364145) is 4-amino-9H-pyrimido[4,5-b]indole-7-carboxylic acid.
What is the SMILES notation for 4-amino-9H-pyrimido[4,5-b]indole-7-carboxylic acid?
The canonical SMILES for 4-amino-9H-pyrimido[4,5-b]indole-7-carboxylic acid is Nc1ncnc2[nH]c3cc(C(=O)O)ccc3c12.
What is the InChIKey of 4-amino-9H-pyrimido[4,5-b]indole-7-carboxylic acid?
The InChIKey is LCPLJLVPJJYWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O2/c12-9-8-6-2-1-5(11(16)17)3-7(6)15-10(8)14-4-13-9/h1-4H,(H,16,17)(H3,12,13,14,15).
What are the key properties of 4-amino-9H-pyrimido[4,5-b]indole-7-carboxylic acid?
4-amino-9H-pyrimido[4,5-b]indole-7-carboxylic acid has a molecular weight of 228.21 g/mol, XLogP of 1.39, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-9H-pyrimido[4,5-b]indole-7-carboxylic acid is sourced from PubChem (CID 175364145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).