1-(2-ethyl-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;hydrochloride

C28H33ClFN3O — CID 171353678

IUPAC1-(2-ethyl-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;hydrochloride
SMILESCCN1CCc2c(c3cc(F)ccc3n2CC(O)Cn2c3c(c4ccccc42)CCCC3)C1.Cl
InChIInChI=1S/C28H32FN3O.ClH/c1-2-30-14-13-28-24(18-30)23-15-19(29)11-12-27(23)32(28)17-20(33)16-31-25-9-5-3-7-21(25)22-8-4-6-10-26(22)31;/h3,5,7,9,11-12,15,20,33H,2,4,6,8,10,13-14,16-18H2,1H3;1H
InChIKeyWWMLJSNCBKSEIK-UHFFFAOYSA-N
MW482.04 g/mol
LogP5.47
Rot. Bonds5

About 1-(2-ethyl-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;hydrochloride

1-(2-ethyl-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;hydrochloride (PubChem CID 171353678) has the molecular formula C28H33ClFN3O and a molecular weight of 482.04 g/mol. Its IUPAC name is 1-(2-ethyl-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-(2-ethyl-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;hydrochloride
PubChem CID171353678
Molecular FormulaC28H33ClFN3O
Molecular Weight482.04 g/mol
Exact Mass481.23
IUPAC Name1-(2-ethyl-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;hydrochloride
SMILESCCN1CCc2c(c3cc(F)ccc3n2CC(O)Cn2c3c(c4ccccc42)CCCC3)C1.Cl
InChIInChI=1S/C28H32FN3O.ClH/c1-2-30-14-13-28-24(18-30)23-15-19(29)11-12-27(23)32(28)17-20(33)16-31-25-9-5-3-7-21(25)22-8-4-6-10-26(22)31;/h3,5,7,9,11-12,15,20,33H,2,4,6,8,10,13-14,16-18H2,1H3;1H
InChIKeyWWMLJSNCBKSEIK-UHFFFAOYSA-N
XLogP5.47
TPSA33.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.04
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;hydrochloride?
The IUPAC name of 1-(2-ethyl-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;hydrochloride (CID 171353678) is 1-(2-ethyl-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;hydrochloride.
What is the SMILES notation for 1-(2-ethyl-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;hydrochloride?
The canonical SMILES for 1-(2-ethyl-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;hydrochloride is CCN1CCc2c(c3cc(F)ccc3n2CC(O)Cn2c3c(c4ccccc42)CCCC3)C1.Cl.
What is the InChIKey of 1-(2-ethyl-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;hydrochloride?
The InChIKey is WWMLJSNCBKSEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O.ClH/c1-2-30-14-13-28-24(18-30)23-15-19(29)11-12-27(23)32(28)17-20(33)16-31-25-9-5-3-7-21(25)22-8-4-6-10-26(22)31;/h3,5,7,9,11-12,15,20,33H,2,4,6,8,10,13-14,16-18H2,1H3;1H.
What are the key properties of 1-(2-ethyl-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;hydrochloride?
1-(2-ethyl-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;hydrochloride has a molecular weight of 482.04 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;hydrochloride is sourced from PubChem (CID 171353678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).