N-[4-[8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]acetamide;hydrochloride

C23H28ClF2N3O — CID 45260388

IUPACN-[4-[8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]acetamide;hydrochloride
SMILESCC(=O)NCCCCN1CCC2C(C1)c1cc(F)ccc1N2c1ccc(F)cc1.Cl
InChIInChI=1S/C23H27F2N3O.ClH/c1-16(29)26-11-2-3-12-27-13-10-23-21(15-27)20-14-18(25)6-9-22(20)28(23)19-7-4-17(24)5-8-19;/h4-9,14,21,23H,2-3,10-13,15H2,1H3,(H,26,29);1H
InChIKeySCIISVFFAFWRKM-UHFFFAOYSA-N
MW435.95 g/mol
LogP4.61
Rot. Bonds6

About N-[4-[8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]acetamide;hydrochloride

N-[4-[8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]acetamide;hydrochloride (PubChem CID 45260388) has the molecular formula C23H28ClF2N3O and a molecular weight of 435.95 g/mol. Its IUPAC name is N-[4-[8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]acetamide;hydrochloride
PubChem CID45260388
Molecular FormulaC23H28ClF2N3O
Molecular Weight435.95 g/mol
Exact Mass435.19
IUPAC NameN-[4-[8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]acetamide;hydrochloride
SMILESCC(=O)NCCCCN1CCC2C(C1)c1cc(F)ccc1N2c1ccc(F)cc1.Cl
InChIInChI=1S/C23H27F2N3O.ClH/c1-16(29)26-11-2-3-12-27-13-10-23-21(15-27)20-14-18(25)6-9-22(20)28(23)19-7-4-17(24)5-8-19;/h4-9,14,21,23H,2-3,10-13,15H2,1H3,(H,26,29);1H
InChIKeySCIISVFFAFWRKM-UHFFFAOYSA-N
XLogP4.61
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.95
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]acetamide;hydrochloride?
The IUPAC name of N-[4-[8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]acetamide;hydrochloride (CID 45260388) is N-[4-[8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]acetamide;hydrochloride.
What is the SMILES notation for N-[4-[8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]acetamide;hydrochloride?
The canonical SMILES for N-[4-[8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]acetamide;hydrochloride is CC(=O)NCCCCN1CCC2C(C1)c1cc(F)ccc1N2c1ccc(F)cc1.Cl.
What is the InChIKey of N-[4-[8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]acetamide;hydrochloride?
The InChIKey is SCIISVFFAFWRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N3O.ClH/c1-16(29)26-11-2-3-12-27-13-10-23-21(15-27)20-14-18(25)6-9-22(20)28(23)19-7-4-17(24)5-8-19;/h4-9,14,21,23H,2-3,10-13,15H2,1H3,(H,26,29);1H.
What are the key properties of N-[4-[8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]acetamide;hydrochloride?
N-[4-[8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]acetamide;hydrochloride has a molecular weight of 435.95 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]acetamide;hydrochloride is sourced from PubChem (CID 45260388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).