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

C19H17Cl2NO3 — CID 58957239

IUPAC2-[6-chloro-1-[(3-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetic acid
SMILESCOc1cc2c(CC(=O)O)c(C)n(Cc3cccc(Cl)c3)c2cc1Cl
InChIInChI=1S/C19H17Cl2NO3/c1-11-14(8-19(23)24)15-7-18(25-2)16(21)9-17(15)22(11)10-12-4-3-5-13(20)6-12/h3-7,9H,8,10H2,1-2H3,(H,23,24)
InChIKeyBSQYQISIWPQYME-UHFFFAOYSA-N
MW378.26 g/mol
LogP4.94
Rot. Bonds5

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

2-[6-chloro-1-[(3-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetic acid (PubChem CID 58957239) has the molecular formula C19H17Cl2NO3 and a molecular weight of 378.26 g/mol. Its IUPAC name is 2-[6-chloro-1-[(3-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-chloro-1-[(3-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetic acid
PubChem CID58957239
Molecular FormulaC19H17Cl2NO3
Molecular Weight378.26 g/mol
Exact Mass377.06
IUPAC Name2-[6-chloro-1-[(3-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetic acid
SMILESCOc1cc2c(CC(=O)O)c(C)n(Cc3cccc(Cl)c3)c2cc1Cl
InChIInChI=1S/C19H17Cl2NO3/c1-11-14(8-19(23)24)15-7-18(25-2)16(21)9-17(15)22(11)10-12-4-3-5-13(20)6-12/h3-7,9H,8,10H2,1-2H3,(H,23,24)
InChIKeyBSQYQISIWPQYME-UHFFFAOYSA-N
XLogP4.94
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.26
LogP ≤ 54.94
H-Bond Donors ≤ 51
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-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-[(3-chlorophenyl)methyl]-5-ethoxycarbonyl-2-methylindol-3-yl]acetic acid
CID 23368758
2-(1-benzyl-6-chloro-5-hydroxy-2-methylindol-3-yl)acetic acid;ethane
CID 91341000
methyl 2-[6-chloro-2,5-dimethyl-1-[(3-methylphenyl)methyl]indol-3-yl]acetate
CID 71070781
2-[6-chloro-1-[(4-fluorophenyl)methyl]-5-hydroxy-2-methylindol-3-yl]acetic acid
CID 18453730
2-[1-[(4-chlorophenyl)methyl]-2,5-dimethylindol-3-yl]acetic acid
CID 165351742
2-[5-methoxy-2-methyl-1-[(4-phenylmethoxyphenyl)methyl]indol-3-yl]acetic acid
CID 21191889
2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-phenylmethoxyindol-3-yl]acetic acid
CID 19935726
1-[(3-chlorophenyl)methyl]-6,7-dimethoxy-3-phenylquinazoline-2,4-dione
CID 17172499
6-chloro-1-[(3-chlorophenyl)methyl]-5-hydroxy-2-methylindole-3-carboxamide
CID 3790292
2-[6-chloro-5-hydroxy-2-methyl-1-(thiophen-3-ylmethyl)indol-3-yl]acetic acid;ethane
CID 91037019

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-1-[(3-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetic acid?
The IUPAC name of 2-[6-chloro-1-[(3-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetic acid (CID 58957239) is 2-[6-chloro-1-[(3-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetic acid.
What is the SMILES notation for 2-[6-chloro-1-[(3-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetic acid?
The canonical SMILES for 2-[6-chloro-1-[(3-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetic acid is COc1cc2c(CC(=O)O)c(C)n(Cc3cccc(Cl)c3)c2cc1Cl.
What is the InChIKey of 2-[6-chloro-1-[(3-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetic acid?
The InChIKey is BSQYQISIWPQYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2NO3/c1-11-14(8-19(23)24)15-7-18(25-2)16(21)9-17(15)22(11)10-12-4-3-5-13(20)6-12/h3-7,9H,8,10H2,1-2H3,(H,23,24).
What are the key properties of 2-[6-chloro-1-[(3-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetic acid?
2-[6-chloro-1-[(3-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetic acid has a molecular weight of 378.26 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-1-[(3-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetic acid is sourced from PubChem (CID 58957239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).