1-[(3aS,10aS)-3,3a,4,9,10,10a-hexahydro-2H-pyrrolo[2,3-b]carbazol-1-yl]-2-chloroethanone

C16H17ClN2O — CID 10803333

IUPAC1-[(3aS,10aS)-3,3a,4,9,10,10a-hexahydro-2H-pyrrolo[2,3-b]carbazol-1-yl]-2-chloroethanone
SMILESO=C(CCl)N1CC[C@@H]2Cc3c([nH]c4ccccc34)C[C@@H]21
InChIInChI=1S/C16H17ClN2O/c17-9-16(20)19-6-5-10-7-12-11-3-1-2-4-13(11)18-14(12)8-15(10)19/h1-4,10,15,18H,5-9H2/t10-,15+/m1/s1
InChIKeyRYPHCYQHNTXMLJ-BMIGLBTASA-N
MW288.78 g/mol
LogP2.72
Rot. Bonds1

About 1-[(3aS,10aS)-3,3a,4,9,10,10a-hexahydro-2H-pyrrolo[2,3-b]carbazol-1-yl]-2-chloroethanone

1-[(3aS,10aS)-3,3a,4,9,10,10a-hexahydro-2H-pyrrolo[2,3-b]carbazol-1-yl]-2-chloroethanone (PubChem CID 10803333) has the molecular formula C16H17ClN2O and a molecular weight of 288.78 g/mol. Its IUPAC name is 1-[(3aS,10aS)-3,3a,4,9,10,10a-hexahydro-2H-pyrrolo[2,3-b]carbazol-1-yl]-2-chloroethanone.

Molecular Properties

Compound Name1-[(3aS,10aS)-3,3a,4,9,10,10a-hexahydro-2H-pyrrolo[2,3-b]carbazol-1-yl]-2-chloroethanone
PubChem CID10803333
Molecular FormulaC16H17ClN2O
Molecular Weight288.78 g/mol
Exact Mass288.10
IUPAC Name1-[(3aS,10aS)-3,3a,4,9,10,10a-hexahydro-2H-pyrrolo[2,3-b]carbazol-1-yl]-2-chloroethanone
SMILESO=C(CCl)N1CC[C@@H]2Cc3c([nH]c4ccccc34)C[C@@H]21
InChIInChI=1S/C16H17ClN2O/c17-9-16(20)19-6-5-10-7-12-11-3-1-2-4-13(11)18-14(12)8-15(10)19/h1-4,10,15,18H,5-9H2/t10-,15+/m1/s1
InChIKeyRYPHCYQHNTXMLJ-BMIGLBTASA-N
XLogP2.72
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.78
LogP ≤ 52.72
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'}

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Related Compounds

methyl (2S,3aS,10aR)-1-benzyl-3,3a,4,9,10,10a-hexahydro-2H-pyrrolo[2,3-b]carbazole-2-carboxylate
CID 102390639
pyrrolidin-1-yl(2,3,4,9-tetrahydro-1H-carbazol-3-yl)methanone
CID 113203529
ethyl 2-[(2S)-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]acetate
CID 11470561
4-chloro-N-(1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)benzamide
CID 84579356
(3S)-2-benzyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 57400765
(2S)-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylate
CID 86306921
methyl 1,2,3,4-tetrahydrocyclopenta[b]indole-2-carboxylate
CID 102568781
3,4-dichloro-N-[2-oxo-2-[3-(2,3,4,9-tetrahydro-1H-carbazol-2-yl)pyrrolidin-1-yl]ethyl]benzamide
CID 143675053
2,3-dihydroindol-1-yl(2,3,4,9-tetrahydro-1H-carbazol-3-yl)methanone
CID 90725768
1-[(1R)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-chloroethanone
CID 143547397
2-ethyl-1,2,3,4-tetrahydrocyclopenta[b]indole
CID 89161688
methyl 2-(2-chloroacetyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 118884654

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,10aS)-3,3a,4,9,10,10a-hexahydro-2H-pyrrolo[2,3-b]carbazol-1-yl]-2-chloroethanone?
The IUPAC name of 1-[(3aS,10aS)-3,3a,4,9,10,10a-hexahydro-2H-pyrrolo[2,3-b]carbazol-1-yl]-2-chloroethanone (CID 10803333) is 1-[(3aS,10aS)-3,3a,4,9,10,10a-hexahydro-2H-pyrrolo[2,3-b]carbazol-1-yl]-2-chloroethanone.
What is the SMILES notation for 1-[(3aS,10aS)-3,3a,4,9,10,10a-hexahydro-2H-pyrrolo[2,3-b]carbazol-1-yl]-2-chloroethanone?
The canonical SMILES for 1-[(3aS,10aS)-3,3a,4,9,10,10a-hexahydro-2H-pyrrolo[2,3-b]carbazol-1-yl]-2-chloroethanone is O=C(CCl)N1CC[C@@H]2Cc3c([nH]c4ccccc34)C[C@@H]21.
What is the InChIKey of 1-[(3aS,10aS)-3,3a,4,9,10,10a-hexahydro-2H-pyrrolo[2,3-b]carbazol-1-yl]-2-chloroethanone?
The InChIKey is RYPHCYQHNTXMLJ-BMIGLBTASA-N. The full InChI is InChI=1S/C16H17ClN2O/c17-9-16(20)19-6-5-10-7-12-11-3-1-2-4-13(11)18-14(12)8-15(10)19/h1-4,10,15,18H,5-9H2/t10-,15+/m1/s1.
What are the key properties of 1-[(3aS,10aS)-3,3a,4,9,10,10a-hexahydro-2H-pyrrolo[2,3-b]carbazol-1-yl]-2-chloroethanone?
1-[(3aS,10aS)-3,3a,4,9,10,10a-hexahydro-2H-pyrrolo[2,3-b]carbazol-1-yl]-2-chloroethanone has a molecular weight of 288.78 g/mol, XLogP of 2.72, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,10aS)-3,3a,4,9,10,10a-hexahydro-2H-pyrrolo[2,3-b]carbazol-1-yl]-2-chloroethanone is sourced from PubChem (CID 10803333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).