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

C27H31ClFN3O — CID 171343793

IUPAC1-(8-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;hydrochloride
SMILESCN1CCc2c(c3cc(F)ccc3n2CC(O)Cn2c3c(c4ccccc42)CCCC3)C1.Cl
InChIInChI=1S/C27H30FN3O.ClH/c1-29-13-12-27-23(17-29)22-14-18(28)10-11-26(22)31(27)16-19(32)15-30-24-8-4-2-6-20(24)21-7-3-5-9-25(21)30;/h2,4,6,8,10-11,14,19,32H,3,5,7,9,12-13,15-17H2,1H3;1H
InChIKeyFEVMUDJQKHKMCG-UHFFFAOYSA-N
MW468.02 g/mol
LogP5.08
Rot. Bonds4

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

1-(8-fluoro-2-methyl-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 171343793) has the molecular formula C27H31ClFN3O and a molecular weight of 468.02 g/mol. Its IUPAC name is 1-(8-fluoro-2-methyl-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-(8-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;hydrochloride
PubChem CID171343793
Molecular FormulaC27H31ClFN3O
Molecular Weight468.02 g/mol
Exact Mass467.21
IUPAC Name1-(8-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;hydrochloride
SMILESCN1CCc2c(c3cc(F)ccc3n2CC(O)Cn2c3c(c4ccccc42)CCCC3)C1.Cl
InChIInChI=1S/C27H30FN3O.ClH/c1-29-13-12-27-23(17-29)22-14-18(28)10-11-26(22)31(27)16-19(32)15-30-24-8-4-2-6-20(24)21-7-3-5-9-25(21)30;/h2,4,6,8,10-11,14,19,32H,3,5,7,9,12-13,15-17H2,1H3;1H
InChIKeyFEVMUDJQKHKMCG-UHFFFAOYSA-N
XLogP5.08
TPSA33.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.02
LogP ≤ 55.08
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-(8-fluoro-2-methyl-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-(8-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;hydrochloride (CID 171343793) is 1-(8-fluoro-2-methyl-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-(8-fluoro-2-methyl-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-(8-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;hydrochloride is CN1CCc2c(c3cc(F)ccc3n2CC(O)Cn2c3c(c4ccccc42)CCCC3)C1.Cl.
What is the InChIKey of 1-(8-fluoro-2-methyl-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 FEVMUDJQKHKMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O.ClH/c1-29-13-12-27-23(17-29)22-14-18(28)10-11-26(22)31(27)16-19(32)15-30-24-8-4-2-6-20(24)21-7-3-5-9-25(21)30;/h2,4,6,8,10-11,14,19,32H,3,5,7,9,12-13,15-17H2,1H3;1H.
What are the key properties of 1-(8-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;hydrochloride?
1-(8-fluoro-2-methyl-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 468.02 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-fluoro-2-methyl-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 171343793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).