2-[6-chloro-5-methoxy-2-methyl-1-(thiophen-3-ylmethyl)indol-3-yl]acetic acid;ethane

C19H22ClNO3S — CID 91166502

IUPAC2-[6-chloro-5-methoxy-2-methyl-1-(thiophen-3-ylmethyl)indol-3-yl]acetic acid;ethane
SMILESCC.COc1cc2c(CC(=O)O)c(C)n(Cc3ccsc3)c2cc1Cl
InChIInChI=1S/C17H16ClNO3S.C2H6/c1-10-12(6-17(20)21)13-5-16(22-2)14(18)7-15(13)19(10)8-11-3-4-23-9-11;1-2/h3-5,7,9H,6,8H2,1-2H3,(H,20,21);1-2H3
InChIKeyFUUTVQGQVMKGDT-UHFFFAOYSA-N
MW379.91 g/mol
LogP5.37
Rot. Bonds5

About 2-[6-chloro-5-methoxy-2-methyl-1-(thiophen-3-ylmethyl)indol-3-yl]acetic acid;ethane

2-[6-chloro-5-methoxy-2-methyl-1-(thiophen-3-ylmethyl)indol-3-yl]acetic acid;ethane (PubChem CID 91166502) has the molecular formula C19H22ClNO3S and a molecular weight of 379.91 g/mol. Its IUPAC name is 2-[6-chloro-5-methoxy-2-methyl-1-(thiophen-3-ylmethyl)indol-3-yl]acetic acid;ethane.

Molecular Properties

Compound Name2-[6-chloro-5-methoxy-2-methyl-1-(thiophen-3-ylmethyl)indol-3-yl]acetic acid;ethane
PubChem CID91166502
Molecular FormulaC19H22ClNO3S
Molecular Weight379.91 g/mol
Exact Mass379.10
IUPAC Name2-[6-chloro-5-methoxy-2-methyl-1-(thiophen-3-ylmethyl)indol-3-yl]acetic acid;ethane
SMILESCC.COc1cc2c(CC(=O)O)c(C)n(Cc3ccsc3)c2cc1Cl
InChIInChI=1S/C17H16ClNO3S.C2H6/c1-10-12(6-17(20)21)13-5-16(22-2)14(18)7-15(13)19(10)8-11-3-4-23-9-11;1-2/h3-5,7,9H,6,8H2,1-2H3,(H,20,21);1-2H3
InChIKeyFUUTVQGQVMKGDT-UHFFFAOYSA-N
XLogP5.37
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.91
LogP ≤ 55.37
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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Related Compounds

2-[6-chloro-5-hydroxy-2-methyl-1-(thiophen-3-ylmethyl)indol-3-yl]acetic acid;ethane
CID 91037019
2-[6-chloro-1-[(3-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetic acid
CID 58957239
2-[6-chloro-5-methoxy-2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid
CID 58443424
2-(1-benzyl-6-chloro-5-hydroxy-2-methylindol-3-yl)acetic acid;ethane
CID 91341000
2-[6-chloro-1-[(4-fluorophenyl)methyl]-5-hydroxy-2-methylindol-3-yl]acetic acid
CID 18453730
2-[6-chloro-1-(5-fluorothiophene-3-carbonyl)-5-methoxy-2-methylindol-3-yl]acetic acid
CID 18453737
2-[6-chloro-1-[5-(difluoromethyl)thiophene-3-carbonyl]-5-methoxy-2-methylindol-3-yl]acetic acid
CID 18453679
2-[6-chloro-5-hydroxy-1-[(5-hydroxythiophen-2-yl)methyl]-2-methylindol-3-yl]acetic acid
CID 18453745
2-[6-chloro-5-hydroxy-2-methyl-1-[[5-(trifluoromethoxy)thiophen-3-yl]methyl]indol-3-yl]acetic acid
CID 18453792
2-[6-chloro-5-methoxy-2-methyl-1-[5-(trifluoromethoxy)thiophene-3-carbonyl]indol-3-yl]acetic acid
CID 11554156
2-[1-[(4-chlorophenyl)methyl]-2,5-dimethylindol-3-yl]acetic acid
CID 165351742
2-[6-fluoro-5-hydroxy-1-[(4-hydroxyphenyl)methyl]-2-methylindol-3-yl]acetic acid
CID 18453878

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-5-methoxy-2-methyl-1-(thiophen-3-ylmethyl)indol-3-yl]acetic acid;ethane?
The IUPAC name of 2-[6-chloro-5-methoxy-2-methyl-1-(thiophen-3-ylmethyl)indol-3-yl]acetic acid;ethane (CID 91166502) is 2-[6-chloro-5-methoxy-2-methyl-1-(thiophen-3-ylmethyl)indol-3-yl]acetic acid;ethane.
What is the SMILES notation for 2-[6-chloro-5-methoxy-2-methyl-1-(thiophen-3-ylmethyl)indol-3-yl]acetic acid;ethane?
The canonical SMILES for 2-[6-chloro-5-methoxy-2-methyl-1-(thiophen-3-ylmethyl)indol-3-yl]acetic acid;ethane is CC.COc1cc2c(CC(=O)O)c(C)n(Cc3ccsc3)c2cc1Cl.
What is the InChIKey of 2-[6-chloro-5-methoxy-2-methyl-1-(thiophen-3-ylmethyl)indol-3-yl]acetic acid;ethane?
The InChIKey is FUUTVQGQVMKGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO3S.C2H6/c1-10-12(6-17(20)21)13-5-16(22-2)14(18)7-15(13)19(10)8-11-3-4-23-9-11;1-2/h3-5,7,9H,6,8H2,1-2H3,(H,20,21);1-2H3.
What are the key properties of 2-[6-chloro-5-methoxy-2-methyl-1-(thiophen-3-ylmethyl)indol-3-yl]acetic acid;ethane?
2-[6-chloro-5-methoxy-2-methyl-1-(thiophen-3-ylmethyl)indol-3-yl]acetic acid;ethane has a molecular weight of 379.91 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-5-methoxy-2-methyl-1-(thiophen-3-ylmethyl)indol-3-yl]acetic acid;ethane is sourced from PubChem (CID 91166502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).