1-benzyl-5-(2-chloroethoxy)-2-methylindole-3-carboxylic acid

C19H18ClNO3 — CID 22311809

IUPAC1-benzyl-5-(2-chloroethoxy)-2-methylindole-3-carboxylic acid
SMILESCc1c(C(=O)O)c2cc(OCCCl)ccc2n1Cc1ccccc1
InChIInChI=1S/C19H18ClNO3/c1-13-18(19(22)23)16-11-15(24-10-9-20)7-8-17(16)21(13)12-14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3,(H,22,23)
InChIKeyQSADAFCTPLRDGV-UHFFFAOYSA-N
MW343.81 g/mol
LogP4.31
Rot. Bonds6

About 1-benzyl-5-(2-chloroethoxy)-2-methylindole-3-carboxylic acid

1-benzyl-5-(2-chloroethoxy)-2-methylindole-3-carboxylic acid (PubChem CID 22311809) has the molecular formula C19H18ClNO3 and a molecular weight of 343.81 g/mol. Its IUPAC name is 1-benzyl-5-(2-chloroethoxy)-2-methylindole-3-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-5-(2-chloroethoxy)-2-methylindole-3-carboxylic acid
PubChem CID22311809
Molecular FormulaC19H18ClNO3
Molecular Weight343.81 g/mol
Exact Mass343.10
IUPAC Name1-benzyl-5-(2-chloroethoxy)-2-methylindole-3-carboxylic acid
SMILESCc1c(C(=O)O)c2cc(OCCCl)ccc2n1Cc1ccccc1
InChIInChI=1S/C19H18ClNO3/c1-13-18(19(22)23)16-11-15(24-10-9-20)7-8-17(16)21(13)12-14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3,(H,22,23)
InChIKeyQSADAFCTPLRDGV-UHFFFAOYSA-N
XLogP4.31
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-(naphthalen-2-ylmethyl)-5-phenylmethoxyindole-3-carboxylic acid
CID 18373351
ethyl 2-(3-acetyl-1-benzyl-2-methylindol-5-yl)oxyacetate
CID 1082711
3-[3-(aminomethyl)-1-benzyl-2-methylindol-5-yl]oxypropoxy-hydroxy-oxophosphanium
CID 173270913
1-benzyl-2-methyl-5-phenylmethoxyindole-3-carbaldehyde
CID 99991385
5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxypentanoic acid
CID 10620653
2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-phenylmethoxyindol-3-yl]acetic acid
CID 19935726
2-methyl-1-[(3-methylphenyl)methyl]indole-3-carboxylic acid
CID 91690082
1-(1-benzyl-5-chloro-2-methylindol-3-yl)ethanone
CID 23552892
1-benzyl-5-hydroxy-2-methylindole-3-carboxamide
CID 3843286
ethyl 1-benzyl-5-[(2S)-3-(benzylamino)-2-hydroxypropoxy]-2-methylindole-3-carboxylate
CID 1235049
ethyl 4-[1-benzyl-3-(2-methoxy-2-oxoethyl)-2-methylindol-5-yl]oxybutanoate
CID 10550211
methyl 5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxypentanoate
CID 10573508

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-(2-chloroethoxy)-2-methylindole-3-carboxylic acid?
The IUPAC name of 1-benzyl-5-(2-chloroethoxy)-2-methylindole-3-carboxylic acid (CID 22311809) is 1-benzyl-5-(2-chloroethoxy)-2-methylindole-3-carboxylic acid.
What is the SMILES notation for 1-benzyl-5-(2-chloroethoxy)-2-methylindole-3-carboxylic acid?
The canonical SMILES for 1-benzyl-5-(2-chloroethoxy)-2-methylindole-3-carboxylic acid is Cc1c(C(=O)O)c2cc(OCCCl)ccc2n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-(2-chloroethoxy)-2-methylindole-3-carboxylic acid?
The InChIKey is QSADAFCTPLRDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO3/c1-13-18(19(22)23)16-11-15(24-10-9-20)7-8-17(16)21(13)12-14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3,(H,22,23).
What are the key properties of 1-benzyl-5-(2-chloroethoxy)-2-methylindole-3-carboxylic acid?
1-benzyl-5-(2-chloroethoxy)-2-methylindole-3-carboxylic acid has a molecular weight of 343.81 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(2-chloroethoxy)-2-methylindole-3-carboxylic acid is sourced from PubChem (CID 22311809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).