3-[7-fluoro-6-methyl-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl]phenol

C30H31FN2O — CID 19435476

IUPAC3-[7-fluoro-6-methyl-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl]phenol
SMILESCn1c2c(c3cccc(F)c31)CC1CN(CCc3ccccc3)CCC1(c1cccc(O)c1)C2
InChIInChI=1S/C30H31FN2O/c1-32-28-19-30(22-9-5-10-24(34)17-22)14-16-33(15-13-21-7-3-2-4-8-21)20-23(30)18-26(28)25-11-6-12-27(31)29(25)32/h2-12,17,23,34H,13-16,18-20H2,1H3
InChIKeyCFRBKWQPSRBTBE-UHFFFAOYSA-N
MW454.59 g/mol
LogP5.62
Rot. Bonds4

About 3-[7-fluoro-6-methyl-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl]phenol

3-[7-fluoro-6-methyl-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl]phenol (PubChem CID 19435476) has the molecular formula C30H31FN2O and a molecular weight of 454.59 g/mol. Its IUPAC name is 3-[7-fluoro-6-methyl-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl]phenol.

Molecular Properties

Compound Name3-[7-fluoro-6-methyl-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl]phenol
PubChem CID19435476
Molecular FormulaC30H31FN2O
Molecular Weight454.59 g/mol
Exact Mass454.24
IUPAC Name3-[7-fluoro-6-methyl-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl]phenol
SMILESCn1c2c(c3cccc(F)c31)CC1CN(CCc3ccccc3)CCC1(c1cccc(O)c1)C2
InChIInChI=1S/C30H31FN2O/c1-32-28-19-30(22-9-5-10-24(34)17-22)14-16-33(15-13-21-7-3-2-4-8-21)20-23(30)18-26(28)25-11-6-12-27(31)29(25)32/h2-12,17,23,34H,13-16,18-20H2,1H3
InChIKeyCFRBKWQPSRBTBE-UHFFFAOYSA-N
XLogP5.62
TPSA28.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.59
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-[7-fluoro-6-methyl-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl]phenol?
The IUPAC name of 3-[7-fluoro-6-methyl-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl]phenol (CID 19435476) is 3-[7-fluoro-6-methyl-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl]phenol.
What is the SMILES notation for 3-[7-fluoro-6-methyl-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl]phenol?
The canonical SMILES for 3-[7-fluoro-6-methyl-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl]phenol is Cn1c2c(c3cccc(F)c31)CC1CN(CCc3ccccc3)CCC1(c1cccc(O)c1)C2.
What is the InChIKey of 3-[7-fluoro-6-methyl-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl]phenol?
The InChIKey is CFRBKWQPSRBTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN2O/c1-32-28-19-30(22-9-5-10-24(34)17-22)14-16-33(15-13-21-7-3-2-4-8-21)20-23(30)18-26(28)25-11-6-12-27(31)29(25)32/h2-12,17,23,34H,13-16,18-20H2,1H3.
What are the key properties of 3-[7-fluoro-6-methyl-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl]phenol?
3-[7-fluoro-6-methyl-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl]phenol has a molecular weight of 454.59 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-fluoro-6-methyl-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl]phenol is sourced from PubChem (CID 19435476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).