1-[(4aS,11cS)-4a-ethyl-3,4,5,6,7,11c-hexahydro-2H-pyrido[3,2-c]carbazol-1-yl]-2-iodoethanone

C19H23IN2O — CID 11464342

IUPAC1-[(4aS,11cS)-4a-ethyl-3,4,5,6,7,11c-hexahydro-2H-pyrido[3,2-c]carbazol-1-yl]-2-iodoethanone
SMILESCC[C@@]12CCCN(C(=O)CI)[C@@H]1c1c([nH]c3ccccc13)CC2
InChIInChI=1S/C19H23IN2O/c1-2-19-9-5-11-22(16(23)12-20)18(19)17-13-6-3-4-7-14(13)21-15(17)8-10-19/h3-4,6-7,18,21H,2,5,8-12H2,1H3/t18-,19+/m1/s1
InChIKeyADEJLMWAMVRAMR-MOPGFXCFSA-N
MW422.31 g/mol
LogP4.61
Rot. Bonds2

About 1-[(4aS,11cS)-4a-ethyl-3,4,5,6,7,11c-hexahydro-2H-pyrido[3,2-c]carbazol-1-yl]-2-iodoethanone

1-[(4aS,11cS)-4a-ethyl-3,4,5,6,7,11c-hexahydro-2H-pyrido[3,2-c]carbazol-1-yl]-2-iodoethanone (PubChem CID 11464342) has the molecular formula C19H23IN2O and a molecular weight of 422.31 g/mol. Its IUPAC name is 1-[(4aS,11cS)-4a-ethyl-3,4,5,6,7,11c-hexahydro-2H-pyrido[3,2-c]carbazol-1-yl]-2-iodoethanone.

Molecular Properties

Compound Name1-[(4aS,11cS)-4a-ethyl-3,4,5,6,7,11c-hexahydro-2H-pyrido[3,2-c]carbazol-1-yl]-2-iodoethanone
PubChem CID11464342
Molecular FormulaC19H23IN2O
Molecular Weight422.31 g/mol
Exact Mass422.09
IUPAC Name1-[(4aS,11cS)-4a-ethyl-3,4,5,6,7,11c-hexahydro-2H-pyrido[3,2-c]carbazol-1-yl]-2-iodoethanone
SMILESCC[C@@]12CCCN(C(=O)CI)[C@@H]1c1c([nH]c3ccccc13)CC2
InChIInChI=1S/C19H23IN2O/c1-2-19-9-5-11-22(16(23)12-20)18(19)17-13-6-3-4-7-14(13)21-15(17)8-10-19/h3-4,6-7,18,21H,2,5,8-12H2,1H3/t18-,19+/m1/s1
InChIKeyADEJLMWAMVRAMR-MOPGFXCFSA-N
XLogP4.61
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.31
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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2-[(4aR,11cS)-1,2,3,4,5,6,7,11c-octahydropyrido[3,2-c]carbazol-4a-yl]ethanol
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methyl (4aR,11cR)-4a-ethyl-7-(4-methoxyphenyl)sulfonyl-2,3,4,5,6,11c-hexahydropyrido[3,2-c]carbazole-1-carboxylate
CID 11755002
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(4aS,11cS)-4a-methyl-1,2,3,4,5,6,7,11c-octahydropyrido[3,2-c]carbazole
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CID 10824090
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CID 134841926
(3R,4R)-4-methyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylic acid
CID 838888
ethyl 2-[(4aR,11cR)-1-(2-hydroxyethyl)-8,9-dimethoxy-3,4,5,6,7,11c-hexahydro-2H-pyrido[3,2-c]carbazol-4a-yl]acetate
CID 102440497
(2-ethylpiperidin-1-yl)-[1-(2-methyl-1H-indol-3-yl)cyclopropyl]methanone
CID 113211751
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CID 153284466

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,11cS)-4a-ethyl-3,4,5,6,7,11c-hexahydro-2H-pyrido[3,2-c]carbazol-1-yl]-2-iodoethanone?
The IUPAC name of 1-[(4aS,11cS)-4a-ethyl-3,4,5,6,7,11c-hexahydro-2H-pyrido[3,2-c]carbazol-1-yl]-2-iodoethanone (CID 11464342) is 1-[(4aS,11cS)-4a-ethyl-3,4,5,6,7,11c-hexahydro-2H-pyrido[3,2-c]carbazol-1-yl]-2-iodoethanone.
What is the SMILES notation for 1-[(4aS,11cS)-4a-ethyl-3,4,5,6,7,11c-hexahydro-2H-pyrido[3,2-c]carbazol-1-yl]-2-iodoethanone?
The canonical SMILES for 1-[(4aS,11cS)-4a-ethyl-3,4,5,6,7,11c-hexahydro-2H-pyrido[3,2-c]carbazol-1-yl]-2-iodoethanone is CC[C@@]12CCCN(C(=O)CI)[C@@H]1c1c([nH]c3ccccc13)CC2.
What is the InChIKey of 1-[(4aS,11cS)-4a-ethyl-3,4,5,6,7,11c-hexahydro-2H-pyrido[3,2-c]carbazol-1-yl]-2-iodoethanone?
The InChIKey is ADEJLMWAMVRAMR-MOPGFXCFSA-N. The full InChI is InChI=1S/C19H23IN2O/c1-2-19-9-5-11-22(16(23)12-20)18(19)17-13-6-3-4-7-14(13)21-15(17)8-10-19/h3-4,6-7,18,21H,2,5,8-12H2,1H3/t18-,19+/m1/s1.
What are the key properties of 1-[(4aS,11cS)-4a-ethyl-3,4,5,6,7,11c-hexahydro-2H-pyrido[3,2-c]carbazol-1-yl]-2-iodoethanone?
1-[(4aS,11cS)-4a-ethyl-3,4,5,6,7,11c-hexahydro-2H-pyrido[3,2-c]carbazol-1-yl]-2-iodoethanone has a molecular weight of 422.31 g/mol, XLogP of 4.61, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,11cS)-4a-ethyl-3,4,5,6,7,11c-hexahydro-2H-pyrido[3,2-c]carbazol-1-yl]-2-iodoethanone is sourced from PubChem (CID 11464342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).