4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indole-8-carboxylic acid

C23H21F2N5O2 — CID 11476666

IUPAC4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indole-8-carboxylic acid
SMILESO=C(O)c1ccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc3c2c1
InChIInChI=1S/C23H21F2N5O2/c24-17-3-1-14(11-18(17)25)5-6-29-7-9-30(10-8-29)22-21-20(26-13-27-22)16-12-15(23(31)32)2-4-19(16)28-21/h1-4,11-13,28H,5-10H2,(H,31,32)
InChIKeyYDUUJZKSCUQUFU-UHFFFAOYSA-N
MW437.45 g/mol
LogP3.45
Rot. Bonds5

About 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indole-8-carboxylic acid

4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indole-8-carboxylic acid (PubChem CID 11476666) has the molecular formula C23H21F2N5O2 and a molecular weight of 437.45 g/mol. Its IUPAC name is 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indole-8-carboxylic acid.

Molecular Properties

Compound Name4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indole-8-carboxylic acid
PubChem CID11476666
Molecular FormulaC23H21F2N5O2
Molecular Weight437.45 g/mol
Exact Mass437.17
IUPAC Name4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indole-8-carboxylic acid
SMILESO=C(O)c1ccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc3c2c1
InChIInChI=1S/C23H21F2N5O2/c24-17-3-1-14(11-18(17)25)5-6-29-7-9-30(10-8-29)22-21-20(26-13-27-22)16-12-15(23(31)32)2-4-19(16)28-21/h1-4,11-13,28H,5-10H2,(H,31,32)
InChIKeyYDUUJZKSCUQUFU-UHFFFAOYSA-N
XLogP3.45
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indole-8-carboxylic acid?
The IUPAC name of 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indole-8-carboxylic acid (CID 11476666) is 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indole-8-carboxylic acid.
What is the SMILES notation for 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indole-8-carboxylic acid?
The canonical SMILES for 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indole-8-carboxylic acid is O=C(O)c1ccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc3c2c1.
What is the InChIKey of 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indole-8-carboxylic acid?
The InChIKey is YDUUJZKSCUQUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N5O2/c24-17-3-1-14(11-18(17)25)5-6-29-7-9-30(10-8-29)22-21-20(26-13-27-22)16-12-15(23(31)32)2-4-19(16)28-21/h1-4,11-13,28H,5-10H2,(H,31,32).
What are the key properties of 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indole-8-carboxylic acid?
4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indole-8-carboxylic acid has a molecular weight of 437.45 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indole-8-carboxylic acid is sourced from PubChem (CID 11476666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).