3-[9-chloro-6-methyl-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl]phenol

C30H31ClN2O — CID 19435441

IUPAC3-[9-chloro-6-methyl-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl]phenol
SMILESCn1c2c(c3cc(Cl)ccc31)CC1CN(CCc3ccccc3)CCC1(c1cccc(O)c1)C2
InChIInChI=1S/C30H31ClN2O/c1-32-28-11-10-24(31)18-27(28)26-17-23-20-33(14-12-21-6-3-2-4-7-21)15-13-30(23,19-29(26)32)22-8-5-9-25(34)16-22/h2-11,16,18,23,34H,12-15,17,19-20H2,1H3
InChIKeyTYRPHBWVZVNDTC-UHFFFAOYSA-N
MW471.04 g/mol
LogP6.14
Rot. Bonds4

About 3-[9-chloro-6-methyl-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl]phenol

3-[9-chloro-6-methyl-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl]phenol (PubChem CID 19435441) has the molecular formula C30H31ClN2O and a molecular weight of 471.04 g/mol. Its IUPAC name is 3-[9-chloro-6-methyl-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl]phenol.

Molecular Properties

Compound Name3-[9-chloro-6-methyl-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl]phenol
PubChem CID19435441
Molecular FormulaC30H31ClN2O
Molecular Weight471.04 g/mol
Exact Mass470.21
IUPAC Name3-[9-chloro-6-methyl-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl]phenol
SMILESCn1c2c(c3cc(Cl)ccc31)CC1CN(CCc3ccccc3)CCC1(c1cccc(O)c1)C2
InChIInChI=1S/C30H31ClN2O/c1-32-28-11-10-24(31)18-27(28)26-17-23-20-33(14-12-21-6-3-2-4-7-21)15-13-30(23,19-29(26)32)22-8-5-9-25(34)16-22/h2-11,16,18,23,34H,12-15,17,19-20H2,1H3
InChIKeyTYRPHBWVZVNDTC-UHFFFAOYSA-N
XLogP6.14
TPSA28.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.04
LogP ≤ 56.14
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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Related Compounds

9-bromo-4a-(3-methoxyphenyl)-6-methyl-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole
CID 19435670
4a-(3-methoxyphenyl)-6-methyl-9-nitro-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole
CID 19795963
3-(9-fluoro-6-methyl-2-prop-2-enyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl)phenol
CID 19435162
3-[(4aS)-7-chloro-2-(2-phenylethyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl]phenol
CID 57274064
3-[2-(2-phenylethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol
CID 13281987
3-[2-(2-phenylethyl)-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-4a-yl]phenol;hydrobromide
CID 173433934
3-[8-bromo-2-(cyclopropylmethyl)-6-methyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl]phenol
CID 19435183
3-[10-nitro-2-(2-phenylethyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl]phenol
CID 19435312
3-[(4aR)-2-benzyl-7-bromo-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl]phenol
CID 22846948
3-[(1R,5R)-9-methoxy-3-(2-phenylethyl)-3-azabicyclo[3.3.1]nonan-9-yl]phenol
CID 170906272
(4aR,8aR)-2-[2-(2-chlorophenyl)ethyl]-4a-(3-hydroxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one
CID 22818582
(4aS,11aR)-9-chloro-4a-(3-hydroxyphenyl)-2-(2-phenylethyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 67692791

Frequently Asked Questions

What is the IUPAC name of 3-[9-chloro-6-methyl-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl]phenol?
The IUPAC name of 3-[9-chloro-6-methyl-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl]phenol (CID 19435441) is 3-[9-chloro-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-[9-chloro-6-methyl-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl]phenol?
The canonical SMILES for 3-[9-chloro-6-methyl-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl]phenol is Cn1c2c(c3cc(Cl)ccc31)CC1CN(CCc3ccccc3)CCC1(c1cccc(O)c1)C2.
What is the InChIKey of 3-[9-chloro-6-methyl-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl]phenol?
The InChIKey is TYRPHBWVZVNDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN2O/c1-32-28-11-10-24(31)18-27(28)26-17-23-20-33(14-12-21-6-3-2-4-7-21)15-13-30(23,19-29(26)32)22-8-5-9-25(34)16-22/h2-11,16,18,23,34H,12-15,17,19-20H2,1H3.
What are the key properties of 3-[9-chloro-6-methyl-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl]phenol?
3-[9-chloro-6-methyl-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl]phenol has a molecular weight of 471.04 g/mol, XLogP of 6.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-chloro-6-methyl-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl]phenol is sourced from PubChem (CID 19435441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).