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

C21H24ClF2N3O — CID 45260544

IUPACN-[2-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]ethyl]acetamide;hydrochloride
SMILESCC(=O)NCCN1CC[C@@H]2C(C1)c1cc(F)ccc1N2c1ccc(F)cc1.Cl
InChIInChI=1S/C21H23F2N3O.ClH/c1-14(27)24-9-11-25-10-8-21-19(13-25)18-12-16(23)4-7-20(18)26(21)17-5-2-15(22)3-6-17;/h2-7,12,19,21H,8-11,13H2,1H3,(H,24,27);1H/t19?,21-;/m1./s1
InChIKeyGINJMWFGJKPHTL-NDRRPSNQSA-N
MW407.89 g/mol
LogP3.83
Rot. Bonds4

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

N-[2-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]ethyl]acetamide;hydrochloride (PubChem CID 45260544) has the molecular formula C21H24ClF2N3O and a molecular weight of 407.89 g/mol. Its IUPAC name is N-[2-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]ethyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]ethyl]acetamide;hydrochloride
PubChem CID45260544
Molecular FormulaC21H24ClF2N3O
Molecular Weight407.89 g/mol
Exact Mass407.16
IUPAC NameN-[2-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]ethyl]acetamide;hydrochloride
SMILESCC(=O)NCCN1CC[C@@H]2C(C1)c1cc(F)ccc1N2c1ccc(F)cc1.Cl
InChIInChI=1S/C21H23F2N3O.ClH/c1-14(27)24-9-11-25-10-8-21-19(13-25)18-12-16(23)4-7-20(18)26(21)17-5-2-15(22)3-6-17;/h2-7,12,19,21H,8-11,13H2,1H3,(H,24,27);1H/t19?,21-;/m1./s1
InChIKeyGINJMWFGJKPHTL-NDRRPSNQSA-N
XLogP3.83
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.89
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]ethyl]acetamide;hydrochloride?
The IUPAC name of N-[2-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]ethyl]acetamide;hydrochloride (CID 45260544) is N-[2-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]ethyl]acetamide;hydrochloride.
What is the SMILES notation for N-[2-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]ethyl]acetamide;hydrochloride?
The canonical SMILES for N-[2-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]ethyl]acetamide;hydrochloride is CC(=O)NCCN1CC[C@@H]2C(C1)c1cc(F)ccc1N2c1ccc(F)cc1.Cl.
What is the InChIKey of N-[2-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]ethyl]acetamide;hydrochloride?
The InChIKey is GINJMWFGJKPHTL-NDRRPSNQSA-N. The full InChI is InChI=1S/C21H23F2N3O.ClH/c1-14(27)24-9-11-25-10-8-21-19(13-25)18-12-16(23)4-7-20(18)26(21)17-5-2-15(22)3-6-17;/h2-7,12,19,21H,8-11,13H2,1H3,(H,24,27);1H/t19?,21-;/m1./s1.
What are the key properties of N-[2-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]ethyl]acetamide;hydrochloride?
N-[2-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]ethyl]acetamide;hydrochloride has a molecular weight of 407.89 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]ethyl]acetamide;hydrochloride is sourced from PubChem (CID 45260544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).