4-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-4-ium-1-yl]-8-fluoro-5H-pyrimido[5,4-b]indole

C27H24ClFN5+ — CID 2019629

IUPAC4-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-4-ium-1-yl]-8-fluoro-5H-pyrimido[5,4-b]indole
SMILESFc1ccc2[nH]c3c(N4CC[NH+]([C@H](c5ccccc5)c5ccc(Cl)cc5)CC4)ncnc3c2c1
InChIInChI=1S/C27H23ClFN5/c28-20-8-6-19(7-9-20)26(18-4-2-1-3-5-18)33-12-14-34(15-13-33)27-25-24(30-17-31-27)22-16-21(29)10-11-23(22)32-25/h1-11,16-17,26,32H,12-15H2/p+1/t26-/m1/s1
InChIKeyNQHVNCPTDFLEKF-AREMUKBSSA-O
MW472.98 g/mol
LogP4.40
Rot. Bonds4

About 4-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-4-ium-1-yl]-8-fluoro-5H-pyrimido[5,4-b]indole

4-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-4-ium-1-yl]-8-fluoro-5H-pyrimido[5,4-b]indole (PubChem CID 2019629) has the molecular formula C27H24ClFN5+ and a molecular weight of 472.98 g/mol. Its IUPAC name is 4-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-4-ium-1-yl]-8-fluoro-5H-pyrimido[5,4-b]indole.

Molecular Properties

Compound Name4-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-4-ium-1-yl]-8-fluoro-5H-pyrimido[5,4-b]indole
PubChem CID2019629
Molecular FormulaC27H24ClFN5+
Molecular Weight472.98 g/mol
Exact Mass472.17
IUPAC Name4-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-4-ium-1-yl]-8-fluoro-5H-pyrimido[5,4-b]indole
SMILESFc1ccc2[nH]c3c(N4CC[NH+]([C@H](c5ccccc5)c5ccc(Cl)cc5)CC4)ncnc3c2c1
InChIInChI=1S/C27H23ClFN5/c28-20-8-6-19(7-9-20)26(18-4-2-1-3-5-18)33-12-14-34(15-13-33)27-25-24(30-17-31-27)22-16-21(29)10-11-23(22)32-25/h1-11,16-17,26,32H,12-15H2/p+1/t26-/m1/s1
InChIKeyNQHVNCPTDFLEKF-AREMUKBSSA-O
XLogP4.40
TPSA49.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.98
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-4-ium-1-yl]-8-fluoro-5H-pyrimido[5,4-b]indole with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-4-ium-1-yl]-8-fluoro-5H-pyrimido[5,4-b]indole?
The IUPAC name of 4-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-4-ium-1-yl]-8-fluoro-5H-pyrimido[5,4-b]indole (CID 2019629) is 4-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-4-ium-1-yl]-8-fluoro-5H-pyrimido[5,4-b]indole.
What is the SMILES notation for 4-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-4-ium-1-yl]-8-fluoro-5H-pyrimido[5,4-b]indole?
The canonical SMILES for 4-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-4-ium-1-yl]-8-fluoro-5H-pyrimido[5,4-b]indole is Fc1ccc2[nH]c3c(N4CC[NH+]([C@H](c5ccccc5)c5ccc(Cl)cc5)CC4)ncnc3c2c1.
What is the InChIKey of 4-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-4-ium-1-yl]-8-fluoro-5H-pyrimido[5,4-b]indole?
The InChIKey is NQHVNCPTDFLEKF-AREMUKBSSA-O. The full InChI is InChI=1S/C27H23ClFN5/c28-20-8-6-19(7-9-20)26(18-4-2-1-3-5-18)33-12-14-34(15-13-33)27-25-24(30-17-31-27)22-16-21(29)10-11-23(22)32-25/h1-11,16-17,26,32H,12-15H2/p+1/t26-/m1/s1.
What are the key properties of 4-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-4-ium-1-yl]-8-fluoro-5H-pyrimido[5,4-b]indole?
4-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-4-ium-1-yl]-8-fluoro-5H-pyrimido[5,4-b]indole has a molecular weight of 472.98 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-4-ium-1-yl]-8-fluoro-5H-pyrimido[5,4-b]indole is sourced from PubChem (CID 2019629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).