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

C23H23F2N5O — CID 11350733

IUPAC4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methoxy-5H-pyrimido[5,4-b]indole
SMILESCOc1ccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc3c2c1
InChIInChI=1S/C23H23F2N5O/c1-31-16-3-5-20-17(13-16)21-22(28-20)23(27-14-26-21)30-10-8-29(9-11-30)7-6-15-2-4-18(24)19(25)12-15/h2-5,12-14,28H,6-11H2,1H3
InChIKeyCOOBTSQINOJVKH-UHFFFAOYSA-N
MW423.47 g/mol
LogP3.76
Rot. Bonds5

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

4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methoxy-5H-pyrimido[5,4-b]indole (PubChem CID 11350733) has the molecular formula C23H23F2N5O and a molecular weight of 423.47 g/mol. Its IUPAC name is 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methoxy-5H-pyrimido[5,4-b]indole.

Molecular Properties

Compound Name4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methoxy-5H-pyrimido[5,4-b]indole
PubChem CID11350733
Molecular FormulaC23H23F2N5O
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC Name4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methoxy-5H-pyrimido[5,4-b]indole
SMILESCOc1ccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc3c2c1
InChIInChI=1S/C23H23F2N5O/c1-31-16-3-5-20-17(13-16)21-22(28-20)23(27-14-26-21)30-10-8-29(9-11-30)7-6-15-2-4-18(24)19(25)12-15/h2-5,12-14,28H,6-11H2,1H3
InChIKeyCOOBTSQINOJVKH-UHFFFAOYSA-N
XLogP3.76
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.76
H-Bond Donors ≤ 51
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]-8-methoxy-5H-pyrimido[5,4-b]indole?
The IUPAC name of 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methoxy-5H-pyrimido[5,4-b]indole (CID 11350733) is 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methoxy-5H-pyrimido[5,4-b]indole.
What is the SMILES notation for 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methoxy-5H-pyrimido[5,4-b]indole?
The canonical SMILES for 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methoxy-5H-pyrimido[5,4-b]indole is COc1ccc2[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]-8-methoxy-5H-pyrimido[5,4-b]indole?
The InChIKey is COOBTSQINOJVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N5O/c1-31-16-3-5-20-17(13-16)21-22(28-20)23(27-14-26-21)30-10-8-29(9-11-30)7-6-15-2-4-18(24)19(25)12-15/h2-5,12-14,28H,6-11H2,1H3.
What are the key properties of 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methoxy-5H-pyrimido[5,4-b]indole?
4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methoxy-5H-pyrimido[5,4-b]indole has a molecular weight of 423.47 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 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]-8-methoxy-5H-pyrimido[5,4-b]indole is sourced from PubChem (CID 11350733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).