[(4aS)-10-bromo-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone

C29H27BrN2O2 — CID 56984012

IUPAC[(4aS)-10-bromo-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone
SMILESCOc1cccc([C@]23CCN(C(=O)c4ccccc4)CC2Cc2c([nH]c4cccc(Br)c24)C3)c1
InChIInChI=1S/C29H27BrN2O2/c1-34-22-10-5-9-20(15-22)29-13-14-32(28(33)19-7-3-2-4-8-19)18-21(29)16-23-26(17-29)31-25-12-6-11-24(30)27(23)25/h2-12,15,21,31H,13-14,16-18H2,1H3/t21?,29-/m1/s1
InChIKeyZBDYMPYYYRTORA-NLLRYDLESA-N
MW515.45 g/mol
LogP6.14
Rot. Bonds3

About [(4aS)-10-bromo-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone

[(4aS)-10-bromo-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone (PubChem CID 56984012) has the molecular formula C29H27BrN2O2 and a molecular weight of 515.45 g/mol. Its IUPAC name is [(4aS)-10-bromo-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[(4aS)-10-bromo-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone
PubChem CID56984012
Molecular FormulaC29H27BrN2O2
Molecular Weight515.45 g/mol
Exact Mass514.13
IUPAC Name[(4aS)-10-bromo-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone
SMILESCOc1cccc([C@]23CCN(C(=O)c4ccccc4)CC2Cc2c([nH]c4cccc(Br)c24)C3)c1
InChIInChI=1S/C29H27BrN2O2/c1-34-22-10-5-9-20(15-22)29-13-14-32(28(33)19-7-3-2-4-8-19)18-21(29)16-23-26(17-29)31-25-12-6-11-24(30)27(23)25/h2-12,15,21,31H,13-14,16-18H2,1H3/t21?,29-/m1/s1
InChIKeyZBDYMPYYYRTORA-NLLRYDLESA-N
XLogP6.14
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.45
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(4aS)-10-bromo-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone with MolForge

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Related Compounds

[(4aS)-4a-(3-methoxyphenyl)-10-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone
CID 57068387
[4a-(3-methoxyphenyl)-10-nitro-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone
CID 19435652
[(4aS)-4a-(3-methoxyphenyl)-9-nitro-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone
CID 57144998
[7-fluoro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone
CID 19435607
1-[(4aS)-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]ethanone
CID 57143507
1-[4a-(3-methoxyphenyl)-10-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]prop-2-en-1-one
CID 19435731
1-[4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]butan-1-one
CID 19435136
2,2,2-trichloroethyl 10-fluoro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole-2-carboxylate
CID 19435260
[(4aS)-4a-(3-methoxyphenyl)-10-nitro-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-cyclopropylmethanone
CID 57287232
1-[(4aS)-4a-(3-methoxyphenyl)-10-nitro-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]prop-2-en-1-one
CID 57280373
1-[(4aS)-7-bromo-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]prop-2-en-1-one
CID 57297442
(4aR)-2-benzyl-4a-(3-methoxyphenyl)-10-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole
CID 22846975

Frequently Asked Questions

What is the IUPAC name of [(4aS)-10-bromo-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone?
The IUPAC name of [(4aS)-10-bromo-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone (CID 56984012) is [(4aS)-10-bromo-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone.
What is the SMILES notation for [(4aS)-10-bromo-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone?
The canonical SMILES for [(4aS)-10-bromo-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone is COc1cccc([C@]23CCN(C(=O)c4ccccc4)CC2Cc2c([nH]c4cccc(Br)c24)C3)c1.
What is the InChIKey of [(4aS)-10-bromo-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone?
The InChIKey is ZBDYMPYYYRTORA-NLLRYDLESA-N. The full InChI is InChI=1S/C29H27BrN2O2/c1-34-22-10-5-9-20(15-22)29-13-14-32(28(33)19-7-3-2-4-8-19)18-21(29)16-23-26(17-29)31-25-12-6-11-24(30)27(23)25/h2-12,15,21,31H,13-14,16-18H2,1H3/t21?,29-/m1/s1.
What are the key properties of [(4aS)-10-bromo-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone?
[(4aS)-10-bromo-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone has a molecular weight of 515.45 g/mol, XLogP of 6.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS)-10-bromo-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone is sourced from PubChem (CID 56984012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).