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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Related Compounds

7-chloro-3-[2-[6-cyclopropyl-1-[(3R)-3,4-dihydroxy-4-methylpentyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide
CID 121473716
7-chloro-3-[2-[6-cyclopropyl-1-[(2R)-2-hydroxy-3-(2-hydroxyethylamino)-3-oxopropyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide
CID 121473736
7-chloro-3-[2-[6-cyclopropyl-1-[(3S)-3,4-dihydroxy-3-methylbutyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide
CID 121475070
methyl (2S)-4-[3-[2-(3-carbamoyl-6-chloronaphthalen-2-yl)oxyacetyl]-6-cyclopropylindol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 121475358
7-chloro-3-[2-[6-cyclopropyl-1-[2-(methylamino)-2-oxoethyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide
CID 121473456
[3-[2-(3-carbamoyl-6-chloronaphthalen-2-yl)oxyacetyl]-6-cyclopropylindol-1-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 121473579
7-chloro-3-[2-oxo-2-(6-propan-2-yl-1-propylindol-3-yl)ethoxy]naphthalene-2-carboxamide
CID 145117768
7-chloro-3-[2-[6-cyclopropyl-1-(6,6-dimethyl-5,7-dioxaspiro[3.4]octan-2-yl)indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide
CID 121473537
3-[2-[6-cyclopropyl-1-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]indol-3-yl]-2-oxoethoxy]-7-methylnaphthalene-2-carboxamide
CID 145117737
7-chloro-3-[2-[1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-6-pyridazin-3-yloxyindol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide
CID 121475368
7-chloro-3-[2-[1-[2-(dimethylamino)ethyl]-6-fluoroindol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide
CID 121473606
7-chloro-3-[2-[6-[(1E,3Z)-1,4-diaminobuta-1,3-dienoxy]-1-[2-(3-hydroxyazetidin-1-yl)ethyl]indol-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide
CID 145118004

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).