1-[[(2R,3Z,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]methyl]-9H-pyrido[3,4-b]indol-6-ol

C29H28N4O — CID 44566377

IUPAC1-[[(2R,3Z,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]methyl]-9H-pyrido[3,4-b]indol-6-ol
SMILESC/C=C1\CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1Cc1nccc2c1[nH]c1ccc(O)cc12
InChIInChI=1S/C29H28N4O/c1-2-17-16-33-12-10-22-20-5-3-4-6-24(20)32-29(22)27(33)14-18(17)13-26-28-21(9-11-30-26)23-15-19(34)7-8-25(23)31-28/h2-9,11,15,18,27,31-32,34H,10,12-14,16H2,1H3/b17-2+/t18-,27-/m0/s1
InChIKeyUXVNNVWPICKMTE-WRLCUUPGSA-N
MW448.57 g/mol
LogP6.01
Rot. Bonds2

About 1-[[(2R,3Z,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]methyl]-9H-pyrido[3,4-b]indol-6-ol

1-[[(2R,3Z,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]methyl]-9H-pyrido[3,4-b]indol-6-ol (PubChem CID 44566377) has the molecular formula C29H28N4O and a molecular weight of 448.57 g/mol. Its IUPAC name is 1-[[(2R,3Z,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]methyl]-9H-pyrido[3,4-b]indol-6-ol.

Molecular Properties

Compound Name1-[[(2R,3Z,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]methyl]-9H-pyrido[3,4-b]indol-6-ol
PubChem CID44566377
Molecular FormulaC29H28N4O
Molecular Weight448.57 g/mol
Exact Mass448.23
IUPAC Name1-[[(2R,3Z,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]methyl]-9H-pyrido[3,4-b]indol-6-ol
SMILESC/C=C1\CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1Cc1nccc2c1[nH]c1ccc(O)cc12
InChIInChI=1S/C29H28N4O/c1-2-17-16-33-12-10-22-20-5-3-4-6-24(20)32-29(22)27(33)14-18(17)13-26-28-21(9-11-30-26)23-15-19(34)7-8-25(23)31-28/h2-9,11,15,18,27,31-32,34H,10,12-14,16H2,1H3/b17-2+/t18-,27-/m0/s1
InChIKeyUXVNNVWPICKMTE-WRLCUUPGSA-N
XLogP6.01
TPSA67.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.57
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[[(2R,3Z,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]methyl]-9H-pyrido[3,4-b]indol-6-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3Z,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]methyl]-9H-pyrido[3,4-b]indol-6-ol?
The IUPAC name of 1-[[(2R,3Z,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]methyl]-9H-pyrido[3,4-b]indol-6-ol (CID 44566377) is 1-[[(2R,3Z,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]methyl]-9H-pyrido[3,4-b]indol-6-ol.
What is the SMILES notation for 1-[[(2R,3Z,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]methyl]-9H-pyrido[3,4-b]indol-6-ol?
The canonical SMILES for 1-[[(2R,3Z,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]methyl]-9H-pyrido[3,4-b]indol-6-ol is C/C=C1\CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1Cc1nccc2c1[nH]c1ccc(O)cc12.
What is the InChIKey of 1-[[(2R,3Z,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]methyl]-9H-pyrido[3,4-b]indol-6-ol?
The InChIKey is UXVNNVWPICKMTE-WRLCUUPGSA-N. The full InChI is InChI=1S/C29H28N4O/c1-2-17-16-33-12-10-22-20-5-3-4-6-24(20)32-29(22)27(33)14-18(17)13-26-28-21(9-11-30-26)23-15-19(34)7-8-25(23)31-28/h2-9,11,15,18,27,31-32,34H,10,12-14,16H2,1H3/b17-2+/t18-,27-/m0/s1.
What are the key properties of 1-[[(2R,3Z,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]methyl]-9H-pyrido[3,4-b]indol-6-ol?
1-[[(2R,3Z,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]methyl]-9H-pyrido[3,4-b]indol-6-ol has a molecular weight of 448.57 g/mol, XLogP of 6.01, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,3Z,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]methyl]-9H-pyrido[3,4-b]indol-6-ol is sourced from PubChem (CID 44566377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).