3-chloro-4-[(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-hydroxymethyl]phenol

C18H16Cl2N2O2 — CID 153405435

IUPAC3-chloro-4-[(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-hydroxymethyl]phenol
SMILESOc1ccc(C(O)N2CCc3c([nH]c4ccc(Cl)cc34)C2)c(Cl)c1
InChIInChI=1S/C18H16Cl2N2O2/c19-10-1-4-16-14(7-10)12-5-6-22(9-17(12)21-16)18(24)13-3-2-11(23)8-15(13)20/h1-4,7-8,18,21,23-24H,5-6,9H2
InChIKeyCYSGISGHNACUIZ-UHFFFAOYSA-N
MW363.24 g/mol
LogP4.23
Rot. Bonds2

About 3-chloro-4-[(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-hydroxymethyl]phenol

3-chloro-4-[(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-hydroxymethyl]phenol (PubChem CID 153405435) has the molecular formula C18H16Cl2N2O2 and a molecular weight of 363.24 g/mol. Its IUPAC name is 3-chloro-4-[(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-hydroxymethyl]phenol.

Molecular Properties

Compound Name3-chloro-4-[(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-hydroxymethyl]phenol
PubChem CID153405435
Molecular FormulaC18H16Cl2N2O2
Molecular Weight363.24 g/mol
Exact Mass362.06
IUPAC Name3-chloro-4-[(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-hydroxymethyl]phenol
SMILESOc1ccc(C(O)N2CCc3c([nH]c4ccc(Cl)cc34)C2)c(Cl)c1
InChIInChI=1S/C18H16Cl2N2O2/c19-10-1-4-16-14(7-10)12-5-6-22(9-17(12)21-16)18(24)13-3-2-11(23)8-15(13)20/h1-4,7-8,18,21,23-24H,5-6,9H2
InChIKeyCYSGISGHNACUIZ-UHFFFAOYSA-N
XLogP4.23
TPSA59.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.24
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 3-chloro-4-[(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-hydroxymethyl]phenol?
The IUPAC name of 3-chloro-4-[(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-hydroxymethyl]phenol (CID 153405435) is 3-chloro-4-[(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-hydroxymethyl]phenol.
What is the SMILES notation for 3-chloro-4-[(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-hydroxymethyl]phenol?
The canonical SMILES for 3-chloro-4-[(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-hydroxymethyl]phenol is Oc1ccc(C(O)N2CCc3c([nH]c4ccc(Cl)cc34)C2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-hydroxymethyl]phenol?
The InChIKey is CYSGISGHNACUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N2O2/c19-10-1-4-16-14(7-10)12-5-6-22(9-17(12)21-16)18(24)13-3-2-11(23)8-15(13)20/h1-4,7-8,18,21,23-24H,5-6,9H2.
What are the key properties of 3-chloro-4-[(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-hydroxymethyl]phenol?
3-chloro-4-[(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-hydroxymethyl]phenol has a molecular weight of 363.24 g/mol, XLogP of 4.23, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-hydroxymethyl]phenol is sourced from PubChem (CID 153405435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).