2-[6-chloro-5-hydroxy-1-[(5-hydroxythiophen-2-yl)methyl]-2-methylindol-3-yl]acetic acid

C16H14ClNO4S — CID 18453745

IUPAC2-[6-chloro-5-hydroxy-1-[(5-hydroxythiophen-2-yl)methyl]-2-methylindol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(O)c(Cl)cc2n1Cc1ccc(O)s1
InChIInChI=1S/C16H14ClNO4S/c1-8-10(5-15(20)21)11-4-14(19)12(17)6-13(11)18(8)7-9-2-3-16(22)23-9/h2-4,6,19,22H,5,7H2,1H3,(H,20,21)
InChIKeyNEZDFOUJFHABSC-UHFFFAOYSA-N
MW351.81 g/mol
LogP3.75
Rot. Bonds4

About 2-[6-chloro-5-hydroxy-1-[(5-hydroxythiophen-2-yl)methyl]-2-methylindol-3-yl]acetic acid

2-[6-chloro-5-hydroxy-1-[(5-hydroxythiophen-2-yl)methyl]-2-methylindol-3-yl]acetic acid (PubChem CID 18453745) has the molecular formula C16H14ClNO4S and a molecular weight of 351.81 g/mol. Its IUPAC name is 2-[6-chloro-5-hydroxy-1-[(5-hydroxythiophen-2-yl)methyl]-2-methylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-chloro-5-hydroxy-1-[(5-hydroxythiophen-2-yl)methyl]-2-methylindol-3-yl]acetic acid
PubChem CID18453745
Molecular FormulaC16H14ClNO4S
Molecular Weight351.81 g/mol
Exact Mass351.03
IUPAC Name2-[6-chloro-5-hydroxy-1-[(5-hydroxythiophen-2-yl)methyl]-2-methylindol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(O)c(Cl)cc2n1Cc1ccc(O)s1
InChIInChI=1S/C16H14ClNO4S/c1-8-10(5-15(20)21)11-4-14(19)12(17)6-13(11)18(8)7-9-2-3-16(22)23-9/h2-4,6,19,22H,5,7H2,1H3,(H,20,21)
InChIKeyNEZDFOUJFHABSC-UHFFFAOYSA-N
XLogP3.75
TPSA82.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.81
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[[5-(1,1,2,2,2-pentafluoroethylsulfanyl)thiophen-2-yl]methyl]indol-3-yl]acetic acid
CID 18453787
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-2-methyl-1-(thiophen-3-ylmethyl)indol-3-yl]acetic acid;ethane
CID 91037019
2-[6-chloro-5-hydroxy-2-methyl-1-[[5-(trifluoromethoxy)thiophen-3-yl]methyl]indol-3-yl]acetic acid
CID 18453792
2-(1-benzoyl-6-chloro-5-hydroxy-2-methylindol-3-yl)acetic acid
CID 18453717
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-fluoro-5-hydroxy-1-[(4-hydroxyphenyl)methyl]-2-methylindol-3-yl]acetic acid
CID 18453878
2-[6-chloro-5-hydroxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetic acid
CID 18453755
2-[1-(4-bromobenzoyl)-6-chloro-5-hydroxy-2-methylindol-3-yl]acetic acid
CID 18453555
2-[6-chloro-1-(cyclopentanecarbonyl)-5-hydroxy-2-methylindol-3-yl]acetic acid
CID 67244274
2-[6-chloro-5-methoxy-2-methyl-1-(thiophen-3-ylmethyl)indol-3-yl]acetic acid;ethane
CID 91166502

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-5-hydroxy-1-[(5-hydroxythiophen-2-yl)methyl]-2-methylindol-3-yl]acetic acid?
The IUPAC name of 2-[6-chloro-5-hydroxy-1-[(5-hydroxythiophen-2-yl)methyl]-2-methylindol-3-yl]acetic acid (CID 18453745) is 2-[6-chloro-5-hydroxy-1-[(5-hydroxythiophen-2-yl)methyl]-2-methylindol-3-yl]acetic acid.
What is the SMILES notation for 2-[6-chloro-5-hydroxy-1-[(5-hydroxythiophen-2-yl)methyl]-2-methylindol-3-yl]acetic acid?
The canonical SMILES for 2-[6-chloro-5-hydroxy-1-[(5-hydroxythiophen-2-yl)methyl]-2-methylindol-3-yl]acetic acid is Cc1c(CC(=O)O)c2cc(O)c(Cl)cc2n1Cc1ccc(O)s1.
What is the InChIKey of 2-[6-chloro-5-hydroxy-1-[(5-hydroxythiophen-2-yl)methyl]-2-methylindol-3-yl]acetic acid?
The InChIKey is NEZDFOUJFHABSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO4S/c1-8-10(5-15(20)21)11-4-14(19)12(17)6-13(11)18(8)7-9-2-3-16(22)23-9/h2-4,6,19,22H,5,7H2,1H3,(H,20,21).
What are the key properties of 2-[6-chloro-5-hydroxy-1-[(5-hydroxythiophen-2-yl)methyl]-2-methylindol-3-yl]acetic acid?
2-[6-chloro-5-hydroxy-1-[(5-hydroxythiophen-2-yl)methyl]-2-methylindol-3-yl]acetic acid has a molecular weight of 351.81 g/mol, XLogP of 3.75, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-5-hydroxy-1-[(5-hydroxythiophen-2-yl)methyl]-2-methylindol-3-yl]acetic acid is sourced from PubChem (CID 18453745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).