2-(6-chloro-3-methylnaphthalen-2-yl)oxy-1-[6-cyclopropyl-1-(3,4-dihydroxybutyl)indol-3-yl]ethanone;ethane

C30H34ClNO4 — CID 145117730

IUPAC2-(6-chloro-3-methylnaphthalen-2-yl)oxy-1-[6-cyclopropyl-1-(3,4-dihydroxybutyl)indol-3-yl]ethanone;ethane
SMILESCC.Cc1cc2cc(Cl)ccc2cc1OCC(=O)c1cn(CCC(O)CO)c2cc(C3CC3)ccc12
InChIInChI=1S/C28H28ClNO4.C2H6/c1-17-10-21-11-22(29)6-4-20(21)13-28(17)34-16-27(33)25-14-30(9-8-23(32)15-31)26-12-19(18-2-3-18)5-7-24(25)26;1-2/h4-7,10-14,18,23,31-32H,2-3,8-9,15-16H2,1H3;1-2H3
InChIKeyPMPAENIEWQGAHF-UHFFFAOYSA-N
MW508.06 g/mol
LogP6.66
Rot. Bonds9

About 2-(6-chloro-3-methylnaphthalen-2-yl)oxy-1-[6-cyclopropyl-1-(3,4-dihydroxybutyl)indol-3-yl]ethanone;ethane

2-(6-chloro-3-methylnaphthalen-2-yl)oxy-1-[6-cyclopropyl-1-(3,4-dihydroxybutyl)indol-3-yl]ethanone;ethane (PubChem CID 145117730) has the molecular formula C30H34ClNO4 and a molecular weight of 508.06 g/mol. Its IUPAC name is 2-(6-chloro-3-methylnaphthalen-2-yl)oxy-1-[6-cyclopropyl-1-(3,4-dihydroxybutyl)indol-3-yl]ethanone;ethane.

Molecular Properties

Compound Name2-(6-chloro-3-methylnaphthalen-2-yl)oxy-1-[6-cyclopropyl-1-(3,4-dihydroxybutyl)indol-3-yl]ethanone;ethane
PubChem CID145117730
Molecular FormulaC30H34ClNO4
Molecular Weight508.06 g/mol
Exact Mass507.22
IUPAC Name2-(6-chloro-3-methylnaphthalen-2-yl)oxy-1-[6-cyclopropyl-1-(3,4-dihydroxybutyl)indol-3-yl]ethanone;ethane
SMILESCC.Cc1cc2cc(Cl)ccc2cc1OCC(=O)c1cn(CCC(O)CO)c2cc(C3CC3)ccc12
InChIInChI=1S/C28H28ClNO4.C2H6/c1-17-10-21-11-22(29)6-4-20(21)13-28(17)34-16-27(33)25-14-30(9-8-23(32)15-31)26-12-19(18-2-3-18)5-7-24(25)26;1-2/h4-7,10-14,18,23,31-32H,2-3,8-9,15-16H2,1H3;1-2H3
InChIKeyPMPAENIEWQGAHF-UHFFFAOYSA-N
XLogP6.66
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.06
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3-methylnaphthalen-2-yl)oxy-1-[6-cyclopropyl-1-(3,4-dihydroxybutyl)indol-3-yl]ethanone;ethane?
The IUPAC name of 2-(6-chloro-3-methylnaphthalen-2-yl)oxy-1-[6-cyclopropyl-1-(3,4-dihydroxybutyl)indol-3-yl]ethanone;ethane (CID 145117730) is 2-(6-chloro-3-methylnaphthalen-2-yl)oxy-1-[6-cyclopropyl-1-(3,4-dihydroxybutyl)indol-3-yl]ethanone;ethane.
What is the SMILES notation for 2-(6-chloro-3-methylnaphthalen-2-yl)oxy-1-[6-cyclopropyl-1-(3,4-dihydroxybutyl)indol-3-yl]ethanone;ethane?
The canonical SMILES for 2-(6-chloro-3-methylnaphthalen-2-yl)oxy-1-[6-cyclopropyl-1-(3,4-dihydroxybutyl)indol-3-yl]ethanone;ethane is CC.Cc1cc2cc(Cl)ccc2cc1OCC(=O)c1cn(CCC(O)CO)c2cc(C3CC3)ccc12.
What is the InChIKey of 2-(6-chloro-3-methylnaphthalen-2-yl)oxy-1-[6-cyclopropyl-1-(3,4-dihydroxybutyl)indol-3-yl]ethanone;ethane?
The InChIKey is PMPAENIEWQGAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClNO4.C2H6/c1-17-10-21-11-22(29)6-4-20(21)13-28(17)34-16-27(33)25-14-30(9-8-23(32)15-31)26-12-19(18-2-3-18)5-7-24(25)26;1-2/h4-7,10-14,18,23,31-32H,2-3,8-9,15-16H2,1H3;1-2H3.
What are the key properties of 2-(6-chloro-3-methylnaphthalen-2-yl)oxy-1-[6-cyclopropyl-1-(3,4-dihydroxybutyl)indol-3-yl]ethanone;ethane?
2-(6-chloro-3-methylnaphthalen-2-yl)oxy-1-[6-cyclopropyl-1-(3,4-dihydroxybutyl)indol-3-yl]ethanone;ethane has a molecular weight of 508.06 g/mol, XLogP of 6.66, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3-methylnaphthalen-2-yl)oxy-1-[6-cyclopropyl-1-(3,4-dihydroxybutyl)indol-3-yl]ethanone;ethane is sourced from PubChem (CID 145117730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).