4-[4-fluoro-2-(2-hydroxyethoxy)anilino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid

C19H19FN4O4 — CID 90015656

IUPAC4-[4-fluoro-2-(2-hydroxyethoxy)anilino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid
SMILESO=C(O)C1CCc2[nH]c3ncnc(Nc4ccc(F)cc4OCCO)c3c2C1
InChIInChI=1S/C19H19FN4O4/c20-11-2-4-14(15(8-11)28-6-5-25)24-18-16-12-7-10(19(26)27)1-3-13(12)23-17(16)21-9-22-18/h2,4,8-10,25H,1,3,5-7H2,(H,26,27)(H2,21,22,23,24)
InChIKeySOICOUOFKJTNFN-UHFFFAOYSA-N
MW386.38 g/mol
LogP2.40
Rot. Bonds6

About 4-[4-fluoro-2-(2-hydroxyethoxy)anilino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid

4-[4-fluoro-2-(2-hydroxyethoxy)anilino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid (PubChem CID 90015656) has the molecular formula C19H19FN4O4 and a molecular weight of 386.38 g/mol. Its IUPAC name is 4-[4-fluoro-2-(2-hydroxyethoxy)anilino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid.

Molecular Properties

Compound Name4-[4-fluoro-2-(2-hydroxyethoxy)anilino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid
PubChem CID90015656
Molecular FormulaC19H19FN4O4
Molecular Weight386.38 g/mol
Exact Mass386.14
IUPAC Name4-[4-fluoro-2-(2-hydroxyethoxy)anilino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid
SMILESO=C(O)C1CCc2[nH]c3ncnc(Nc4ccc(F)cc4OCCO)c3c2C1
InChIInChI=1S/C19H19FN4O4/c20-11-2-4-14(15(8-11)28-6-5-25)24-18-16-12-7-10(19(26)27)1-3-13(12)23-17(16)21-9-22-18/h2,4,8-10,25H,1,3,5-7H2,(H,26,27)(H2,21,22,23,24)
InChIKeySOICOUOFKJTNFN-UHFFFAOYSA-N
XLogP2.40
TPSA120.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.38
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-2-(2-hydroxyethoxy)anilino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid?
The IUPAC name of 4-[4-fluoro-2-(2-hydroxyethoxy)anilino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid (CID 90015656) is 4-[4-fluoro-2-(2-hydroxyethoxy)anilino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid.
What is the SMILES notation for 4-[4-fluoro-2-(2-hydroxyethoxy)anilino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid?
The canonical SMILES for 4-[4-fluoro-2-(2-hydroxyethoxy)anilino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid is O=C(O)C1CCc2[nH]c3ncnc(Nc4ccc(F)cc4OCCO)c3c2C1.
What is the InChIKey of 4-[4-fluoro-2-(2-hydroxyethoxy)anilino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid?
The InChIKey is SOICOUOFKJTNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O4/c20-11-2-4-14(15(8-11)28-6-5-25)24-18-16-12-7-10(19(26)27)1-3-13(12)23-17(16)21-9-22-18/h2,4,8-10,25H,1,3,5-7H2,(H,26,27)(H2,21,22,23,24).
What are the key properties of 4-[4-fluoro-2-(2-hydroxyethoxy)anilino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid?
4-[4-fluoro-2-(2-hydroxyethoxy)anilino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid has a molecular weight of 386.38 g/mol, XLogP of 2.40, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-2-(2-hydroxyethoxy)anilino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid is sourced from PubChem (CID 90015656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).