3-[(4aS)-7-chloro-2-(2-phenylethyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl]phenol

C29H29ClN2O — CID 57274064

About 3-[(4aS)-7-chloro-2-(2-phenylethyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl]phenol

3-[(4aS)-7-chloro-2-(2-phenylethyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl]phenol (PubChem CID 57274064) has the molecular formula C29H29ClN2O and a molecular weight of 457.02 g/mol. Its IUPAC name is 3-[(4aS)-7-chloro-2-(2-phenylethyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl]phenol.

Molecular Properties

• Compound Name: 3-[(4aS)-7-chloro-2-(2-phenylethyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl]phenol
• PubChem CID: 57274064
• Molecular Formula: C29H29ClN2O
• Molecular Weight: 457.02 g/mol
• Exact Mass: 456.20
• IUPAC Name: 3-[(4aS)-7-chloro-2-(2-phenylethyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl]phenol
• SMILES: Oc1cccc([C@]23CCN(CCc4ccccc4)CC2Cc2c([nH]c4c(Cl)cccc24)C3)c1
• InChI: InChI=1S/C29H29ClN2O/c30-26-11-5-10-24-25-17-22-19-32(14-12-20-6-2-1-3-7-20)15-13-29(22,18-27(25)31-28(24)26)21-8-4-9-23(33)16-21/h1-11,16,22,31,33H,12-15,17-19H2/t22?,29-/m1/s1
• InChIKey: HNULKSZADNLPCS-OLVCOQPYSA-N
• XLogP: 6.13
• TPSA: 39.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.02
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
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 3-[(4aS)-7-chloro-2-(2-phenylethyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl]phenol?

The IUPAC name of 3-[(4aS)-7-chloro-2-(2-phenylethyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl]phenol (CID 57274064) is 3-[(4aS)-7-chloro-2-(2-phenylethyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl]phenol.

What is the SMILES notation for 3-[(4aS)-7-chloro-2-(2-phenylethyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl]phenol?

The canonical SMILES for 3-[(4aS)-7-chloro-2-(2-phenylethyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl]phenol is Oc1cccc([C@]23CCN(CCc4ccccc4)CC2Cc2c([nH]c4c(Cl)cccc24)C3)c1.

What is the InChIKey of 3-[(4aS)-7-chloro-2-(2-phenylethyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl]phenol?

The InChIKey is HNULKSZADNLPCS-OLVCOQPYSA-N. The full InChI is InChI=1S/C29H29ClN2O/c30-26-11-5-10-24-25-17-22-19-32(14-12-20-6-2-1-3-7-20)15-13-29(22,18-27(25)31-28(24)26)21-8-4-9-23(33)16-21/h1-11,16,22,31,33H,12-15,17-19H2/t22?,29-/m1/s1.

What are the key properties of 3-[(4aS)-7-chloro-2-(2-phenylethyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl]phenol?

3-[(4aS)-7-chloro-2-(2-phenylethyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl]phenol has a molecular weight of 457.02 g/mol, XLogP of 6.13, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4aS)-7-chloro-2-(2-phenylethyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl]phenol is sourced from PubChem (CID 57274064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).