(4aS)-9-chloro-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole

C23H25ClN2O — CID 54225995

IUPAC(4aS)-9-chloro-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole
SMILESCOc1cccc([C@]23CCN(C)CC2Cc2c([nH]c4ccc(Cl)cc24)C3)c1
InChIInChI=1S/C23H25ClN2O/c1-26-9-8-23(15-4-3-5-18(10-15)27-2)13-22-19(11-16(23)14-26)20-12-17(24)6-7-21(20)25-22/h3-7,10,12,16,25H,8-9,11,13-14H2,1-2H3/t16?,23-/m1/s1
InChIKeyQFWYXYPTPOMERJ-IJBYHRAESA-N
MW380.92 g/mol
LogP4.82
Rot. Bonds2

About (4aS)-9-chloro-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole

(4aS)-9-chloro-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole (PubChem CID 54225995) has the molecular formula C23H25ClN2O and a molecular weight of 380.92 g/mol. Its IUPAC name is (4aS)-9-chloro-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole.

Molecular Properties

Compound Name(4aS)-9-chloro-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole
PubChem CID54225995
Molecular FormulaC23H25ClN2O
Molecular Weight380.92 g/mol
Exact Mass380.17
IUPAC Name(4aS)-9-chloro-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole
SMILESCOc1cccc([C@]23CCN(C)CC2Cc2c([nH]c4ccc(Cl)cc24)C3)c1
InChIInChI=1S/C23H25ClN2O/c1-26-9-8-23(15-4-3-5-18(10-15)27-2)13-22-19(11-16(23)14-26)20-12-17(24)6-7-21(20)25-22/h3-7,10,12,16,25H,8-9,11,13-14H2,1-2H3/t16?,23-/m1/s1
InChIKeyQFWYXYPTPOMERJ-IJBYHRAESA-N
XLogP4.82
TPSA28.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.92
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[9-chloro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-cyclopropylmethanone
CID 19435316
(4aS)-4a-(3-methoxyphenyl)-2-methyl-8-nitro-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole
CID 57045310
[(4aS)-8-chloro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-cyclopropylmethanone
CID 57211394
(4aR)-2-benzyl-9-fluoro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole
CID 22846999
(4aS)-4a-(3-methoxyphenyl)-9-methyl-2-prop-2-enyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole
CID 57217591
1-[(4aS)-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]ethanone
CID 57143507
2,2,2-trichloroethyl 8-chloro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole-2-carboxylate
CID 19435273
1-[(4aS)-4a-(3-methoxyphenyl)-9-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]prop-2-en-1-one
CID 57004212
1-[4a-(3-methoxyphenyl)-9-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]prop-2-en-1-one
CID 19435246
1-[4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]butan-1-one
CID 19435136
[(4aS)-4a-(3-methoxyphenyl)-9-nitro-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone
CID 57144998
1-[(4aS)-4a-(3-methoxyphenyl)-9-nitro-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]prop-2-en-1-one
CID 57083997

Frequently Asked Questions

What is the IUPAC name of (4aS)-9-chloro-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole?
The IUPAC name of (4aS)-9-chloro-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole (CID 54225995) is (4aS)-9-chloro-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole.
What is the SMILES notation for (4aS)-9-chloro-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole?
The canonical SMILES for (4aS)-9-chloro-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole is COc1cccc([C@]23CCN(C)CC2Cc2c([nH]c4ccc(Cl)cc24)C3)c1.
What is the InChIKey of (4aS)-9-chloro-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole?
The InChIKey is QFWYXYPTPOMERJ-IJBYHRAESA-N. The full InChI is InChI=1S/C23H25ClN2O/c1-26-9-8-23(15-4-3-5-18(10-15)27-2)13-22-19(11-16(23)14-26)20-12-17(24)6-7-21(20)25-22/h3-7,10,12,16,25H,8-9,11,13-14H2,1-2H3/t16?,23-/m1/s1.
What are the key properties of (4aS)-9-chloro-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole?
(4aS)-9-chloro-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole has a molecular weight of 380.92 g/mol, XLogP of 4.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-9-chloro-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole is sourced from PubChem (CID 54225995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).