3-[4-(6-chloro-1H-indol-5-yl)-2-methoxyphenoxy]propan-1-ol

C18H18ClNO3 — CID 141367658

IUPAC3-[4-(6-chloro-1H-indol-5-yl)-2-methoxyphenoxy]propan-1-ol
SMILESCOc1cc(-c2cc3cc[nH]c3cc2Cl)ccc1OCCCO
InChIInChI=1S/C18H18ClNO3/c1-22-18-10-12(3-4-17(18)23-8-2-7-21)14-9-13-5-6-20-16(13)11-15(14)19/h3-6,9-11,20-21H,2,7-8H2,1H3
InChIKeyDBEOVXZBASQGFQ-UHFFFAOYSA-N
MW331.80 g/mol
LogP4.26
Rot. Bonds6

About 3-[4-(6-chloro-1H-indol-5-yl)-2-methoxyphenoxy]propan-1-ol

3-[4-(6-chloro-1H-indol-5-yl)-2-methoxyphenoxy]propan-1-ol (PubChem CID 141367658) has the molecular formula C18H18ClNO3 and a molecular weight of 331.80 g/mol. Its IUPAC name is 3-[4-(6-chloro-1H-indol-5-yl)-2-methoxyphenoxy]propan-1-ol.

Molecular Properties

Compound Name3-[4-(6-chloro-1H-indol-5-yl)-2-methoxyphenoxy]propan-1-ol
PubChem CID141367658
Molecular FormulaC18H18ClNO3
Molecular Weight331.80 g/mol
Exact Mass331.10
IUPAC Name3-[4-(6-chloro-1H-indol-5-yl)-2-methoxyphenoxy]propan-1-ol
SMILESCOc1cc(-c2cc3cc[nH]c3cc2Cl)ccc1OCCCO
InChIInChI=1S/C18H18ClNO3/c1-22-18-10-12(3-4-17(18)23-8-2-7-21)14-9-13-5-6-20-16(13)11-15(14)19/h3-6,9-11,20-21H,2,7-8H2,1H3
InChIKeyDBEOVXZBASQGFQ-UHFFFAOYSA-N
XLogP4.26
TPSA54.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(6-chloro-1H-indol-5-yl)-2-methoxyphenoxy]propan-1-ol?
The IUPAC name of 3-[4-(6-chloro-1H-indol-5-yl)-2-methoxyphenoxy]propan-1-ol (CID 141367658) is 3-[4-(6-chloro-1H-indol-5-yl)-2-methoxyphenoxy]propan-1-ol.
What is the SMILES notation for 3-[4-(6-chloro-1H-indol-5-yl)-2-methoxyphenoxy]propan-1-ol?
The canonical SMILES for 3-[4-(6-chloro-1H-indol-5-yl)-2-methoxyphenoxy]propan-1-ol is COc1cc(-c2cc3cc[nH]c3cc2Cl)ccc1OCCCO.
What is the InChIKey of 3-[4-(6-chloro-1H-indol-5-yl)-2-methoxyphenoxy]propan-1-ol?
The InChIKey is DBEOVXZBASQGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3/c1-22-18-10-12(3-4-17(18)23-8-2-7-21)14-9-13-5-6-20-16(13)11-15(14)19/h3-6,9-11,20-21H,2,7-8H2,1H3.
What are the key properties of 3-[4-(6-chloro-1H-indol-5-yl)-2-methoxyphenoxy]propan-1-ol?
3-[4-(6-chloro-1H-indol-5-yl)-2-methoxyphenoxy]propan-1-ol has a molecular weight of 331.80 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-chloro-1H-indol-5-yl)-2-methoxyphenoxy]propan-1-ol is sourced from PubChem (CID 141367658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).