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

C22H24BrN3O — CID 118481729

IUPAC(1S)-2-[(11cR)-9-bromo-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]-1-pyridin-4-ylethanol
SMILESCc1cc2c3c(n(C[C@@H](O)c4ccncc4)c2cc1Br)CCN1CCC[C@H]31
InChIInChI=1S/C22H24BrN3O/c1-14-11-16-20(12-17(14)23)26(13-21(27)15-4-7-24-8-5-15)19-6-10-25-9-2-3-18(25)22(16)19/h4-5,7-8,11-12,18,21,27H,2-3,6,9-10,13H2,1H3/t18-,21-/m1/s1
InChIKeyJALGBFNVQRIDME-WIYYLYMNSA-N
MW426.36 g/mol
LogP4.53
Rot. Bonds3

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

(1S)-2-[(11cR)-9-bromo-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]-1-pyridin-4-ylethanol (PubChem CID 118481729) has the molecular formula C22H24BrN3O and a molecular weight of 426.36 g/mol. Its IUPAC name is (1S)-2-[(11cR)-9-bromo-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-bromo-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]-1-pyridin-4-ylethanol
PubChem CID118481729
Molecular FormulaC22H24BrN3O
Molecular Weight426.36 g/mol
Exact Mass425.11
IUPAC Name(1S)-2-[(11cR)-9-bromo-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]-1-pyridin-4-ylethanol
SMILESCc1cc2c3c(n(C[C@@H](O)c4ccncc4)c2cc1Br)CCN1CCC[C@H]31
InChIInChI=1S/C22H24BrN3O/c1-14-11-16-20(12-17(14)23)26(13-21(27)15-4-7-24-8-5-15)19-6-10-25-9-2-3-18(25)22(16)19/h4-5,7-8,11-12,18,21,27H,2-3,6,9-10,13H2,1H3/t18-,21-/m1/s1
InChIKeyJALGBFNVQRIDME-WIYYLYMNSA-N
XLogP4.53
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.36
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S)-2-[(11cR)-9-bromo-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-bromo-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-bromo-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]-1-pyridin-4-ylethanol (CID 118481729) is (1S)-2-[(11cR)-9-bromo-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-bromo-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-bromo-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]-1-pyridin-4-ylethanol is Cc1cc2c3c(n(C[C@@H](O)c4ccncc4)c2cc1Br)CCN1CCC[C@H]31.
What is the InChIKey of (1S)-2-[(11cR)-9-bromo-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]-1-pyridin-4-ylethanol?
The InChIKey is JALGBFNVQRIDME-WIYYLYMNSA-N. The full InChI is InChI=1S/C22H24BrN3O/c1-14-11-16-20(12-17(14)23)26(13-21(27)15-4-7-24-8-5-15)19-6-10-25-9-2-3-18(25)22(16)19/h4-5,7-8,11-12,18,21,27H,2-3,6,9-10,13H2,1H3/t18-,21-/m1/s1.
What are the key properties of (1S)-2-[(11cR)-9-bromo-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]-1-pyridin-4-ylethanol?
(1S)-2-[(11cR)-9-bromo-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]-1-pyridin-4-ylethanol has a molecular weight of 426.36 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[(11cR)-9-bromo-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]-1-pyridin-4-ylethanol is sourced from PubChem (CID 118481729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).