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

C23H32N2O5 — CID 102440497

IUPACethyl 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
SMILESCCOC(=O)C[C@]12CCCN(CCO)[C@H]1c1c([nH]c3c(OC)c(OC)ccc13)CC2
InChIInChI=1S/C23H32N2O5/c1-4-30-18(27)14-23-9-5-11-25(12-13-26)22(23)19-15-6-7-17(28-2)21(29-3)20(15)24-16(19)8-10-23/h6-7,22,24,26H,4-5,8-14H2,1-3H3/t22-,23+/m0/s1
InChIKeyVTHCZNQGZQFNDG-XZOQPEGZSA-N
MW416.52 g/mol
LogP3.20
Rot. Bonds7

About 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

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 (PubChem CID 102440497) has the molecular formula C23H32N2O5 and a molecular weight of 416.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID102440497
Molecular FormulaC23H32N2O5
Molecular Weight416.52 g/mol
Exact Mass416.23
IUPAC Nameethyl 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
SMILESCCOC(=O)C[C@]12CCCN(CCO)[C@H]1c1c([nH]c3c(OC)c(OC)ccc13)CC2
InChIInChI=1S/C23H32N2O5/c1-4-30-18(27)14-23-9-5-11-25(12-13-26)22(23)19-15-6-7-17(28-2)21(29-3)20(15)24-16(19)8-10-23/h6-7,22,24,26H,4-5,8-14H2,1-3H3/t22-,23+/m0/s1
InChIKeyVTHCZNQGZQFNDG-XZOQPEGZSA-N
XLogP3.20
TPSA84.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C[C@]12CCCN(CCO)[C@H]1c1c([nH]c3c(OC)c(OC)ccc13)CC2.
What is the InChIKey of 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?
The InChIKey is VTHCZNQGZQFNDG-XZOQPEGZSA-N. The full InChI is InChI=1S/C23H32N2O5/c1-4-30-18(27)14-23-9-5-11-25(12-13-26)22(23)19-15-6-7-17(28-2)21(29-3)20(15)24-16(19)8-10-23/h6-7,22,24,26H,4-5,8-14H2,1-3H3/t22-,23+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 416.52 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102440497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).