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

C26H28F2N6O2S — CID 11752839

IUPAC4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-pyrrolidin-1-ylsulfonyl-5H-pyrimido[5,4-b]indole
SMILESO=S(=O)(c1ccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc3c2c1)N1CCCC1
InChIInChI=1S/C26H28F2N6O2S/c27-21-5-3-18(15-22(21)28)7-10-32-11-13-33(14-12-32)26-25-24(29-17-30-26)20-16-19(4-6-23(20)31-25)37(35,36)34-8-1-2-9-34/h3-6,15-17,31H,1-2,7-14H2
InChIKeyYYLHEIDJNAZEPK-UHFFFAOYSA-N
MW526.61 g/mol
LogP3.54
Rot. Bonds6

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

4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-pyrrolidin-1-ylsulfonyl-5H-pyrimido[5,4-b]indole (PubChem CID 11752839) has the molecular formula C26H28F2N6O2S and a molecular weight of 526.61 g/mol. Its IUPAC name is 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-pyrrolidin-1-ylsulfonyl-5H-pyrimido[5,4-b]indole.

Molecular Properties

Compound Name4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-pyrrolidin-1-ylsulfonyl-5H-pyrimido[5,4-b]indole
PubChem CID11752839
Molecular FormulaC26H28F2N6O2S
Molecular Weight526.61 g/mol
Exact Mass526.20
IUPAC Name4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-pyrrolidin-1-ylsulfonyl-5H-pyrimido[5,4-b]indole
SMILESO=S(=O)(c1ccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc3c2c1)N1CCCC1
InChIInChI=1S/C26H28F2N6O2S/c27-21-5-3-18(15-22(21)28)7-10-32-11-13-33(14-12-32)26-25-24(29-17-30-26)20-16-19(4-6-23(20)31-25)37(35,36)34-8-1-2-9-34/h3-6,15-17,31H,1-2,7-14H2
InChIKeyYYLHEIDJNAZEPK-UHFFFAOYSA-N
XLogP3.54
TPSA85.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.61
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-pyrrolidin-1-ylsulfonyl-5H-pyrimido[5,4-b]indole?
The IUPAC name of 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-pyrrolidin-1-ylsulfonyl-5H-pyrimido[5,4-b]indole (CID 11752839) is 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-pyrrolidin-1-ylsulfonyl-5H-pyrimido[5,4-b]indole.
What is the SMILES notation for 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-pyrrolidin-1-ylsulfonyl-5H-pyrimido[5,4-b]indole?
The canonical SMILES for 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-pyrrolidin-1-ylsulfonyl-5H-pyrimido[5,4-b]indole is O=S(=O)(c1ccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc3c2c1)N1CCCC1.
What is the InChIKey of 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-pyrrolidin-1-ylsulfonyl-5H-pyrimido[5,4-b]indole?
The InChIKey is YYLHEIDJNAZEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N6O2S/c27-21-5-3-18(15-22(21)28)7-10-32-11-13-33(14-12-32)26-25-24(29-17-30-26)20-16-19(4-6-23(20)31-25)37(35,36)34-8-1-2-9-34/h3-6,15-17,31H,1-2,7-14H2.
What are the key properties of 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-pyrrolidin-1-ylsulfonyl-5H-pyrimido[5,4-b]indole?
4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-pyrrolidin-1-ylsulfonyl-5H-pyrimido[5,4-b]indole has a molecular weight of 526.61 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-pyrrolidin-1-ylsulfonyl-5H-pyrimido[5,4-b]indole is sourced from PubChem (CID 11752839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).