(4aS,11aR)-9-chloro-4a-(3-hydroxyphenyl)-2-(2-phenylethyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol

C29H29ClN2O2 — CID 67692791

IUPAC(4aS,11aR)-9-chloro-4a-(3-hydroxyphenyl)-2-(2-phenylethyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
SMILESOc1cccc([C@@]23CCN(CCc4ccccc4)C[C@@]2(O)Cc2c([nH]c4ccc(Cl)cc24)C3)c1
InChIInChI=1S/C29H29ClN2O2/c30-22-9-10-26-24(16-22)25-17-29(34)19-32(13-11-20-5-2-1-3-6-20)14-12-28(29,18-27(25)31-26)21-7-4-8-23(33)15-21/h1-10,15-16,31,33-34H,11-14,17-19H2/t28-,29-/m0/s1
InChIKeyZUGCYQFTAJRZNS-VMPREFPWSA-N
MW473.02 g/mol
LogP5.24
Rot. Bonds4

About (4aS,11aR)-9-chloro-4a-(3-hydroxyphenyl)-2-(2-phenylethyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol

(4aS,11aR)-9-chloro-4a-(3-hydroxyphenyl)-2-(2-phenylethyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol (PubChem CID 67692791) has the molecular formula C29H29ClN2O2 and a molecular weight of 473.02 g/mol. Its IUPAC name is (4aS,11aR)-9-chloro-4a-(3-hydroxyphenyl)-2-(2-phenylethyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol.

Molecular Properties

Compound Name(4aS,11aR)-9-chloro-4a-(3-hydroxyphenyl)-2-(2-phenylethyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
PubChem CID67692791
Molecular FormulaC29H29ClN2O2
Molecular Weight473.02 g/mol
Exact Mass472.19
IUPAC Name(4aS,11aR)-9-chloro-4a-(3-hydroxyphenyl)-2-(2-phenylethyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
SMILESOc1cccc([C@@]23CCN(CCc4ccccc4)C[C@@]2(O)Cc2c([nH]c4ccc(Cl)cc24)C3)c1
InChIInChI=1S/C29H29ClN2O2/c30-22-9-10-26-24(16-22)25-17-29(34)19-32(13-11-20-5-2-1-3-6-20)14-12-28(29,18-27(25)31-26)21-7-4-8-23(33)15-21/h1-10,15-16,31,33-34H,11-14,17-19H2/t28-,29-/m0/s1
InChIKeyZUGCYQFTAJRZNS-VMPREFPWSA-N
XLogP5.24
TPSA59.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.02
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,11aR)-9-chloro-4a-(3-hydroxyphenyl)-2-(2-phenylethyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol?
The IUPAC name of (4aS,11aR)-9-chloro-4a-(3-hydroxyphenyl)-2-(2-phenylethyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol (CID 67692791) is (4aS,11aR)-9-chloro-4a-(3-hydroxyphenyl)-2-(2-phenylethyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol.
What is the SMILES notation for (4aS,11aR)-9-chloro-4a-(3-hydroxyphenyl)-2-(2-phenylethyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol?
The canonical SMILES for (4aS,11aR)-9-chloro-4a-(3-hydroxyphenyl)-2-(2-phenylethyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol is Oc1cccc([C@@]23CCN(CCc4ccccc4)C[C@@]2(O)Cc2c([nH]c4ccc(Cl)cc24)C3)c1.
What is the InChIKey of (4aS,11aR)-9-chloro-4a-(3-hydroxyphenyl)-2-(2-phenylethyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol?
The InChIKey is ZUGCYQFTAJRZNS-VMPREFPWSA-N. The full InChI is InChI=1S/C29H29ClN2O2/c30-22-9-10-26-24(16-22)25-17-29(34)19-32(13-11-20-5-2-1-3-6-20)14-12-28(29,18-27(25)31-26)21-7-4-8-23(33)15-21/h1-10,15-16,31,33-34H,11-14,17-19H2/t28-,29-/m0/s1.
What are the key properties of (4aS,11aR)-9-chloro-4a-(3-hydroxyphenyl)-2-(2-phenylethyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol?
(4aS,11aR)-9-chloro-4a-(3-hydroxyphenyl)-2-(2-phenylethyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol has a molecular weight of 473.02 g/mol, XLogP of 5.24, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,11aR)-9-chloro-4a-(3-hydroxyphenyl)-2-(2-phenylethyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol is sourced from PubChem (CID 67692791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).