2-(7-chloro-1,2,3,3a,4,10-hexahydroindolizino[6,7-b]indol-9-yl)-1-(6-methyl-3-pyridinyl)ethanol

C22H24ClN3O — CID 58450010

IUPAC2-(7-chloro-1,2,3,3a,4,10-hexahydroindolizino[6,7-b]indol-9-yl)-1-(6-methyl-3-pyridinyl)ethanol
SMILESCc1ccc(C(O)Cn2c3c(c4ccc(Cl)cc42)CC2CCCN2C3)cn1
InChIInChI=1S/C22H24ClN3O/c1-14-4-5-15(11-24-14)22(27)13-26-20-9-16(23)6-7-18(20)19-10-17-3-2-8-25(17)12-21(19)26/h4-7,9,11,17,22,27H,2-3,8,10,12-13H2,1H3
InChIKeyPFVUVOREPAPMLZ-UHFFFAOYSA-N
MW381.91 g/mol
LogP4.25
Rot. Bonds3

About 2-(7-chloro-1,2,3,3a,4,10-hexahydroindolizino[6,7-b]indol-9-yl)-1-(6-methyl-3-pyridinyl)ethanol

2-(7-chloro-1,2,3,3a,4,10-hexahydroindolizino[6,7-b]indol-9-yl)-1-(6-methyl-3-pyridinyl)ethanol (PubChem CID 58450010) has the molecular formula C22H24ClN3O and a molecular weight of 381.91 g/mol. Its IUPAC name is 2-(7-chloro-1,2,3,3a,4,10-hexahydroindolizino[6,7-b]indol-9-yl)-1-(6-methyl-3-pyridinyl)ethanol.

Molecular Properties

Compound Name2-(7-chloro-1,2,3,3a,4,10-hexahydroindolizino[6,7-b]indol-9-yl)-1-(6-methyl-3-pyridinyl)ethanol
PubChem CID58450010
Molecular FormulaC22H24ClN3O
Molecular Weight381.91 g/mol
Exact Mass381.16
IUPAC Name2-(7-chloro-1,2,3,3a,4,10-hexahydroindolizino[6,7-b]indol-9-yl)-1-(6-methyl-3-pyridinyl)ethanol
SMILESCc1ccc(C(O)Cn2c3c(c4ccc(Cl)cc42)CC2CCCN2C3)cn1
InChIInChI=1S/C22H24ClN3O/c1-14-4-5-15(11-24-14)22(27)13-26-20-9-16(23)6-7-18(20)19-10-17-3-2-8-25(17)12-21(19)26/h4-7,9,11,17,22,27H,2-3,8,10,12-13H2,1H3
InChIKeyPFVUVOREPAPMLZ-UHFFFAOYSA-N
XLogP4.25
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 ≤ 54.25
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 2-(7-chloro-1,2,3,3a,4,10-hexahydroindolizino[6,7-b]indol-9-yl)-1-(6-methyl-3-pyridinyl)ethanol?
The IUPAC name of 2-(7-chloro-1,2,3,3a,4,10-hexahydroindolizino[6,7-b]indol-9-yl)-1-(6-methyl-3-pyridinyl)ethanol (CID 58450010) is 2-(7-chloro-1,2,3,3a,4,10-hexahydroindolizino[6,7-b]indol-9-yl)-1-(6-methyl-3-pyridinyl)ethanol.
What is the SMILES notation for 2-(7-chloro-1,2,3,3a,4,10-hexahydroindolizino[6,7-b]indol-9-yl)-1-(6-methyl-3-pyridinyl)ethanol?
The canonical SMILES for 2-(7-chloro-1,2,3,3a,4,10-hexahydroindolizino[6,7-b]indol-9-yl)-1-(6-methyl-3-pyridinyl)ethanol is Cc1ccc(C(O)Cn2c3c(c4ccc(Cl)cc42)CC2CCCN2C3)cn1.
What is the InChIKey of 2-(7-chloro-1,2,3,3a,4,10-hexahydroindolizino[6,7-b]indol-9-yl)-1-(6-methyl-3-pyridinyl)ethanol?
The InChIKey is PFVUVOREPAPMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O/c1-14-4-5-15(11-24-14)22(27)13-26-20-9-16(23)6-7-18(20)19-10-17-3-2-8-25(17)12-21(19)26/h4-7,9,11,17,22,27H,2-3,8,10,12-13H2,1H3.
What are the key properties of 2-(7-chloro-1,2,3,3a,4,10-hexahydroindolizino[6,7-b]indol-9-yl)-1-(6-methyl-3-pyridinyl)ethanol?
2-(7-chloro-1,2,3,3a,4,10-hexahydroindolizino[6,7-b]indol-9-yl)-1-(6-methyl-3-pyridinyl)ethanol has a molecular weight of 381.91 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-1,2,3,3a,4,10-hexahydroindolizino[6,7-b]indol-9-yl)-1-(6-methyl-3-pyridinyl)ethanol is sourced from PubChem (CID 58450010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).