(1S)-2-[(11cR)-9-methoxy-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]-1-pyridin-4-ylethanol

C23H27N3O2 — CID 118481784

IUPAC(1S)-2-[(11cR)-9-methoxy-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]-1-pyridin-4-ylethanol
SMILESCOc1cc2c(cc1C)c1c(n2C[C@@H](O)c2ccncc2)CCN2CCC[C@H]12
InChIInChI=1S/C23H27N3O2/c1-15-12-17-20(13-22(15)28-2)26(14-21(27)16-5-8-24-9-6-16)19-7-11-25-10-3-4-18(25)23(17)19/h5-6,8-9,12-13,18,21,27H,3-4,7,10-11,14H2,1-2H3/t18-,21-/m1/s1
InChIKeyDOHAXXNIUYSQJQ-WIYYLYMNSA-N
MW377.49 g/mol
LogP3.78
Rot. Bonds4

About (1S)-2-[(11cR)-9-methoxy-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]-1-pyridin-4-ylethanol

(1S)-2-[(11cR)-9-methoxy-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]-1-pyridin-4-ylethanol (PubChem CID 118481784) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is (1S)-2-[(11cR)-9-methoxy-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]-1-pyridin-4-ylethanol.

Molecular Properties

Compound Name(1S)-2-[(11cR)-9-methoxy-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]-1-pyridin-4-ylethanol
PubChem CID118481784
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name(1S)-2-[(11cR)-9-methoxy-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]-1-pyridin-4-ylethanol
SMILESCOc1cc2c(cc1C)c1c(n2C[C@@H](O)c2ccncc2)CCN2CCC[C@H]12
InChIInChI=1S/C23H27N3O2/c1-15-12-17-20(13-22(15)28-2)26(14-21(27)16-5-8-24-9-6-16)19-7-11-25-10-3-4-18(25)23(17)19/h5-6,8-9,12-13,18,21,27H,3-4,7,10-11,14H2,1-2H3/t18-,21-/m1/s1
InChIKeyDOHAXXNIUYSQJQ-WIYYLYMNSA-N
XLogP3.78
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S)-2-[(11cR)-9-methoxy-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]-1-pyridin-4-ylethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-[(11cR)-9-methoxy-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]-1-pyridin-4-ylethanol?
The IUPAC name of (1S)-2-[(11cR)-9-methoxy-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]-1-pyridin-4-ylethanol (CID 118481784) is (1S)-2-[(11cR)-9-methoxy-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]-1-pyridin-4-ylethanol.
What is the SMILES notation for (1S)-2-[(11cR)-9-methoxy-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]-1-pyridin-4-ylethanol?
The canonical SMILES for (1S)-2-[(11cR)-9-methoxy-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]-1-pyridin-4-ylethanol is COc1cc2c(cc1C)c1c(n2C[C@@H](O)c2ccncc2)CCN2CCC[C@H]12.
What is the InChIKey of (1S)-2-[(11cR)-9-methoxy-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]-1-pyridin-4-ylethanol?
The InChIKey is DOHAXXNIUYSQJQ-WIYYLYMNSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-15-12-17-20(13-22(15)28-2)26(14-21(27)16-5-8-24-9-6-16)19-7-11-25-10-3-4-18(25)23(17)19/h5-6,8-9,12-13,18,21,27H,3-4,7,10-11,14H2,1-2H3/t18-,21-/m1/s1.
What are the key properties of (1S)-2-[(11cR)-9-methoxy-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]-1-pyridin-4-ylethanol?
(1S)-2-[(11cR)-9-methoxy-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]-1-pyridin-4-ylethanol has a molecular weight of 377.49 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[(11cR)-9-methoxy-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]-1-pyridin-4-ylethanol is sourced from PubChem (CID 118481784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).