4-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-acetylpiperazin-1-yl)butan-1-one;hydrochloride

C27H33ClF2N4O2 — CID 22820692

About 4-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-acetylpiperazin-1-yl)butan-1-one;hydrochloride

4-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-acetylpiperazin-1-yl)butan-1-one;hydrochloride (PubChem CID 22820692) has the molecular formula C27H33ClF2N4O2 and a molecular weight of 519.04 g/mol. Its IUPAC name is 4-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-acetylpiperazin-1-yl)butan-1-one;hydrochloride.

Molecular Properties

• Compound Name: 4-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-acetylpiperazin-1-yl)butan-1-one;hydrochloride
• PubChem CID: 22820692
• Molecular Formula: C27H33ClF2N4O2
• Molecular Weight: 519.04 g/mol
• Exact Mass: 518.23
• IUPAC Name: 4-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-acetylpiperazin-1-yl)butan-1-one;hydrochloride
• SMILES: CC(=O)N1CCN(C(=O)CCCN2CC[C@@H]3[C@@H](C2)c2cc(F)ccc2N3c2ccc(F)cc2)CC1.Cl
• InChI: InChI=1S/C27H32F2N4O2.ClH/c1-19(34)31-13-15-32(16-14-31)27(35)3-2-11-30-12-10-26-24(18-30)23-17-21(29)6-9-25(23)33(26)22-7-4-20(28)5-8-22;/h4-9,17,24,26H,2-3,10-16,18H2,1H3;1H/t24-,26+;/m0./s1
• InChIKey: GCRQDLVDLHDXFG-ZFGDHOEWSA-N
• XLogP: 4.17
• TPSA: 47.10 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.04
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-acetylpiperazin-1-yl)butan-1-one;hydrochloride?

The IUPAC name of 4-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-acetylpiperazin-1-yl)butan-1-one;hydrochloride (CID 22820692) is 4-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-acetylpiperazin-1-yl)butan-1-one;hydrochloride.

What is the SMILES notation for 4-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-acetylpiperazin-1-yl)butan-1-one;hydrochloride?

The canonical SMILES for 4-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-acetylpiperazin-1-yl)butan-1-one;hydrochloride is CC(=O)N1CCN(C(=O)CCCN2CC[C@@H]3[C@@H](C2)c2cc(F)ccc2N3c2ccc(F)cc2)CC1.Cl.

What is the InChIKey of 4-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-acetylpiperazin-1-yl)butan-1-one;hydrochloride?

The InChIKey is GCRQDLVDLHDXFG-ZFGDHOEWSA-N. The full InChI is InChI=1S/C27H32F2N4O2.ClH/c1-19(34)31-13-15-32(16-14-31)27(35)3-2-11-30-12-10-26-24(18-30)23-17-21(29)6-9-25(23)33(26)22-7-4-20(28)5-8-22;/h4-9,17,24,26H,2-3,10-16,18H2,1H3;1H/t24-,26+;/m0./s1.

What are the key properties of 4-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-acetylpiperazin-1-yl)butan-1-one;hydrochloride?

4-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-acetylpiperazin-1-yl)butan-1-one;hydrochloride has a molecular weight of 519.04 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-acetylpiperazin-1-yl)butan-1-one;hydrochloride is sourced from PubChem (CID 22820692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).