2-(1-benzyl-6-chloro-5-hydroxy-2-methylindol-3-yl)acetic acid;ethane

C20H22ClNO3 — CID 91341000

IUPAC2-(1-benzyl-6-chloro-5-hydroxy-2-methylindol-3-yl)acetic acid;ethane
SMILESCC.Cc1c(CC(=O)O)c2cc(O)c(Cl)cc2n1Cc1ccccc1
InChIInChI=1S/C18H16ClNO3.C2H6/c1-11-13(8-18(22)23)14-7-17(21)15(19)9-16(14)20(11)10-12-5-3-2-4-6-12;1-2/h2-7,9,21H,8,10H2,1H3,(H,22,23);1-2H3
InChIKeyFOQADUVHFSKHLS-UHFFFAOYSA-N
MW359.85 g/mol
LogP5.01
Rot. Bonds4

About 2-(1-benzyl-6-chloro-5-hydroxy-2-methylindol-3-yl)acetic acid;ethane

2-(1-benzyl-6-chloro-5-hydroxy-2-methylindol-3-yl)acetic acid;ethane (PubChem CID 91341000) has the molecular formula C20H22ClNO3 and a molecular weight of 359.85 g/mol. Its IUPAC name is 2-(1-benzyl-6-chloro-5-hydroxy-2-methylindol-3-yl)acetic acid;ethane.

Molecular Properties

Compound Name2-(1-benzyl-6-chloro-5-hydroxy-2-methylindol-3-yl)acetic acid;ethane
PubChem CID91341000
Molecular FormulaC20H22ClNO3
Molecular Weight359.85 g/mol
Exact Mass359.13
IUPAC Name2-(1-benzyl-6-chloro-5-hydroxy-2-methylindol-3-yl)acetic acid;ethane
SMILESCC.Cc1c(CC(=O)O)c2cc(O)c(Cl)cc2n1Cc1ccccc1
InChIInChI=1S/C18H16ClNO3.C2H6/c1-11-13(8-18(22)23)14-7-17(21)15(19)9-16(14)20(11)10-12-5-3-2-4-6-12;1-2/h2-7,9,21H,8,10H2,1H3,(H,22,23);1-2H3
InChIKeyFOQADUVHFSKHLS-UHFFFAOYSA-N
XLogP5.01
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.85
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

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-1-[(5-hydroxythiophen-2-yl)methyl]-2-methylindol-3-yl]acetic acid
CID 18453745
2-(1-benzoyl-6-chloro-5-hydroxy-2-methylindol-3-yl)acetic acid
CID 18453717
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-1-[(3-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetic acid
CID 58957239
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-[6-chloro-5-methoxy-2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid
CID 58443424
2-[6-chloro-5-methoxy-2-methyl-1-(thiophen-3-ylmethyl)indol-3-yl]acetic acid;ethane
CID 91166502
2-[1-[(4-chlorophenyl)methyl]-2,5-dimethylindol-3-yl]acetic acid
CID 165351742

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyl-6-chloro-5-hydroxy-2-methylindol-3-yl)acetic acid;ethane?
The IUPAC name of 2-(1-benzyl-6-chloro-5-hydroxy-2-methylindol-3-yl)acetic acid;ethane (CID 91341000) is 2-(1-benzyl-6-chloro-5-hydroxy-2-methylindol-3-yl)acetic acid;ethane.
What is the SMILES notation for 2-(1-benzyl-6-chloro-5-hydroxy-2-methylindol-3-yl)acetic acid;ethane?
The canonical SMILES for 2-(1-benzyl-6-chloro-5-hydroxy-2-methylindol-3-yl)acetic acid;ethane is CC.Cc1c(CC(=O)O)c2cc(O)c(Cl)cc2n1Cc1ccccc1.
What is the InChIKey of 2-(1-benzyl-6-chloro-5-hydroxy-2-methylindol-3-yl)acetic acid;ethane?
The InChIKey is FOQADUVHFSKHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO3.C2H6/c1-11-13(8-18(22)23)14-7-17(21)15(19)9-16(14)20(11)10-12-5-3-2-4-6-12;1-2/h2-7,9,21H,8,10H2,1H3,(H,22,23);1-2H3.
What are the key properties of 2-(1-benzyl-6-chloro-5-hydroxy-2-methylindol-3-yl)acetic acid;ethane?
2-(1-benzyl-6-chloro-5-hydroxy-2-methylindol-3-yl)acetic acid;ethane has a molecular weight of 359.85 g/mol, XLogP of 5.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-6-chloro-5-hydroxy-2-methylindol-3-yl)acetic acid;ethane is sourced from PubChem (CID 91341000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).