[(4aS)-8-chloro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-cyclopropylmethanone

C26H27ClN2O2 — CID 57211394

About [(4aS)-8-chloro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-cyclopropylmethanone

[(4aS)-8-chloro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-cyclopropylmethanone (PubChem CID 57211394) has the molecular formula C26H27ClN2O2 and a molecular weight of 434.97 g/mol. Its IUPAC name is [(4aS)-8-chloro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-cyclopropylmethanone.

Molecular Properties

• Compound Name: [(4aS)-8-chloro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-cyclopropylmethanone
• PubChem CID: 57211394
• Molecular Formula: C26H27ClN2O2
• Molecular Weight: 434.97 g/mol
• Exact Mass: 434.18
• IUPAC Name: [(4aS)-8-chloro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-cyclopropylmethanone
• SMILES: COc1cccc([C@]23CCN(C(=O)C4CC4)CC2Cc2c([nH]c4cc(Cl)ccc24)C3)c1
• InChI: InChI=1S/C26H27ClN2O2/c1-31-20-4-2-3-17(11-20)26-9-10-29(25(30)16-5-6-16)15-18(26)12-22-21-8-7-19(27)13-23(21)28-24(22)14-26/h2-4,7-8,11,13,16,18,28H,5-6,9-10,12,14-15H2,1H3/t18?,26-/m1/s1
• InChIKey: SXGMUSAZOXMKIQ-WQGFSJIWSA-N
• XLogP: 5.12
• TPSA: 45.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.97
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4aS)-8-chloro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-cyclopropylmethanone?

The IUPAC name of [(4aS)-8-chloro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-cyclopropylmethanone (CID 57211394) is [(4aS)-8-chloro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-cyclopropylmethanone.

What is the SMILES notation for [(4aS)-8-chloro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-cyclopropylmethanone?

The canonical SMILES for [(4aS)-8-chloro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-cyclopropylmethanone is COc1cccc([C@]23CCN(C(=O)C4CC4)CC2Cc2c([nH]c4cc(Cl)ccc24)C3)c1.

What is the InChIKey of [(4aS)-8-chloro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-cyclopropylmethanone?

The InChIKey is SXGMUSAZOXMKIQ-WQGFSJIWSA-N. The full InChI is InChI=1S/C26H27ClN2O2/c1-31-20-4-2-3-17(11-20)26-9-10-29(25(30)16-5-6-16)15-18(26)12-22-21-8-7-19(27)13-23(21)28-24(22)14-26/h2-4,7-8,11,13,16,18,28H,5-6,9-10,12,14-15H2,1H3/t18?,26-/m1/s1.

What are the key properties of [(4aS)-8-chloro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-cyclopropylmethanone?

[(4aS)-8-chloro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-cyclopropylmethanone has a molecular weight of 434.97 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aS)-8-chloro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-cyclopropylmethanone is sourced from PubChem (CID 57211394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).