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

C18H20ClNO3S — CID 91037019

IUPAC2-[6-chloro-5-hydroxy-2-methyl-1-(thiophen-3-ylmethyl)indol-3-yl]acetic acid;ethane
SMILESCC.Cc1c(CC(=O)O)c2cc(O)c(Cl)cc2n1Cc1ccsc1
InChIInChI=1S/C16H14ClNO3S.C2H6/c1-9-11(5-16(20)21)12-4-15(19)13(17)6-14(12)18(9)7-10-2-3-22-8-10;1-2/h2-4,6,8,19H,5,7H2,1H3,(H,20,21);1-2H3
InChIKeyHTUKLDWKWAZSED-UHFFFAOYSA-N
MW365.88 g/mol
LogP5.07
Rot. Bonds4

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

2-[6-chloro-5-hydroxy-2-methyl-1-(thiophen-3-ylmethyl)indol-3-yl]acetic acid;ethane (PubChem CID 91037019) has the molecular formula C18H20ClNO3S and a molecular weight of 365.88 g/mol. Its IUPAC name is 2-[6-chloro-5-hydroxy-2-methyl-1-(thiophen-3-ylmethyl)indol-3-yl]acetic acid;ethane.

Molecular Properties

Compound Name2-[6-chloro-5-hydroxy-2-methyl-1-(thiophen-3-ylmethyl)indol-3-yl]acetic acid;ethane
PubChem CID91037019
Molecular FormulaC18H20ClNO3S
Molecular Weight365.88 g/mol
Exact Mass365.09
IUPAC Name2-[6-chloro-5-hydroxy-2-methyl-1-(thiophen-3-ylmethyl)indol-3-yl]acetic acid;ethane
SMILESCC.Cc1c(CC(=O)O)c2cc(O)c(Cl)cc2n1Cc1ccsc1
InChIInChI=1S/C16H14ClNO3S.C2H6/c1-9-11(5-16(20)21)12-4-15(19)13(17)6-14(12)18(9)7-10-2-3-22-8-10;1-2/h2-4,6,8,19H,5,7H2,1H3,(H,20,21);1-2H3
InChIKeyHTUKLDWKWAZSED-UHFFFAOYSA-N
XLogP5.07
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.88
LogP ≤ 55.07
H-Bond Donors ≤ 52
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-methoxy-2-methyl-1-(thiophen-3-ylmethyl)indol-3-yl]acetic acid;ethane
CID 91166502
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-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-fluoro-5-hydroxy-1-[(4-hydroxyphenyl)methyl]-2-methylindol-3-yl]acetic acid
CID 18453878
2-[6-chloro-5-hydroxy-2-methyl-1-[[5-(1,1,2,2-tetrafluoroethoxy)thiophen-3-yl]methyl]indol-3-yl]acetic acid
CID 18453769
2-[6-chloro-5-hydroxy-2-methyl-1-[[5-(1,1,2,2,2-pentafluoroethylsulfanyl)thiophen-2-yl]methyl]indol-3-yl]acetic acid
CID 18453787
2-(1-benzoyl-6-chloro-5-hydroxy-2-methylindol-3-yl)acetic acid
CID 18453717
2-[1-[(4-chlorophenyl)methyl]-2,5-dimethylindol-3-yl]acetic acid
CID 165351742
2-[6-chloro-5-hydroxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetic acid
CID 18453755
2-[6-chloro-1-[(3-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetic acid
CID 58957239

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-5-hydroxy-2-methyl-1-(thiophen-3-ylmethyl)indol-3-yl]acetic acid;ethane?
The IUPAC name of 2-[6-chloro-5-hydroxy-2-methyl-1-(thiophen-3-ylmethyl)indol-3-yl]acetic acid;ethane (CID 91037019) is 2-[6-chloro-5-hydroxy-2-methyl-1-(thiophen-3-ylmethyl)indol-3-yl]acetic acid;ethane.
What is the SMILES notation for 2-[6-chloro-5-hydroxy-2-methyl-1-(thiophen-3-ylmethyl)indol-3-yl]acetic acid;ethane?
The canonical SMILES for 2-[6-chloro-5-hydroxy-2-methyl-1-(thiophen-3-ylmethyl)indol-3-yl]acetic acid;ethane is CC.Cc1c(CC(=O)O)c2cc(O)c(Cl)cc2n1Cc1ccsc1.
What is the InChIKey of 2-[6-chloro-5-hydroxy-2-methyl-1-(thiophen-3-ylmethyl)indol-3-yl]acetic acid;ethane?
The InChIKey is HTUKLDWKWAZSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO3S.C2H6/c1-9-11(5-16(20)21)12-4-15(19)13(17)6-14(12)18(9)7-10-2-3-22-8-10;1-2/h2-4,6,8,19H,5,7H2,1H3,(H,20,21);1-2H3.
What are the key properties of 2-[6-chloro-5-hydroxy-2-methyl-1-(thiophen-3-ylmethyl)indol-3-yl]acetic acid;ethane?
2-[6-chloro-5-hydroxy-2-methyl-1-(thiophen-3-ylmethyl)indol-3-yl]acetic acid;ethane has a molecular weight of 365.88 g/mol, XLogP of 5.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-5-hydroxy-2-methyl-1-(thiophen-3-ylmethyl)indol-3-yl]acetic acid;ethane is sourced from PubChem (CID 91037019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).