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

C22H24ClN3O — CID 118481782

IUPAC(1S)-2-(8-chloro-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-1-pyridin-4-ylethanol
SMILESCc1cc(Cl)c2c(c1)c1c(n2C[C@@H](O)c2ccncc2)CCN2CCCC12
InChIInChI=1S/C22H24ClN3O/c1-14-11-16-21-18-3-2-9-25(18)10-6-19(21)26(22(16)17(23)12-14)13-20(27)15-4-7-24-8-5-15/h4-5,7-8,11-12,18,20,27H,2-3,6,9-10,13H2,1H3/t18?,20-/m1/s1
InChIKeyMUWUQRPQHJJTFC-ROPPNANJSA-N
MW381.91 g/mol
LogP4.42
Rot. Bonds3

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

(1S)-2-(8-chloro-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-1-pyridin-4-ylethanol (PubChem CID 118481782) has the molecular formula C22H24ClN3O and a molecular weight of 381.91 g/mol. Its IUPAC name is (1S)-2-(8-chloro-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-(8-chloro-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-1-pyridin-4-ylethanol
PubChem CID118481782
Molecular FormulaC22H24ClN3O
Molecular Weight381.91 g/mol
Exact Mass381.16
IUPAC Name(1S)-2-(8-chloro-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-1-pyridin-4-ylethanol
SMILESCc1cc(Cl)c2c(c1)c1c(n2C[C@@H](O)c2ccncc2)CCN2CCCC12
InChIInChI=1S/C22H24ClN3O/c1-14-11-16-21-18-3-2-9-25(18)10-6-19(21)26(22(16)17(23)12-14)13-20(27)15-4-7-24-8-5-15/h4-5,7-8,11-12,18,20,27H,2-3,6,9-10,13H2,1H3/t18?,20-/m1/s1
InChIKeyMUWUQRPQHJJTFC-ROPPNANJSA-N
XLogP4.42
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.91
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (1S)-2-(8-chloro-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-(8-chloro-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-1-pyridin-4-ylethanol (CID 118481782) is (1S)-2-(8-chloro-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-(8-chloro-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-(8-chloro-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-1-pyridin-4-ylethanol is Cc1cc(Cl)c2c(c1)c1c(n2C[C@@H](O)c2ccncc2)CCN2CCCC12.
What is the InChIKey of (1S)-2-(8-chloro-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-1-pyridin-4-ylethanol?
The InChIKey is MUWUQRPQHJJTFC-ROPPNANJSA-N. The full InChI is InChI=1S/C22H24ClN3O/c1-14-11-16-21-18-3-2-9-25(18)10-6-19(21)26(22(16)17(23)12-14)13-20(27)15-4-7-24-8-5-15/h4-5,7-8,11-12,18,20,27H,2-3,6,9-10,13H2,1H3/t18?,20-/m1/s1.
What are the key properties of (1S)-2-(8-chloro-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-1-pyridin-4-ylethanol?
(1S)-2-(8-chloro-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-1-pyridin-4-ylethanol has a molecular weight of 381.91 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(8-chloro-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-1-pyridin-4-ylethanol is sourced from PubChem (CID 118481782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).