3-[(2-chlorophenoxy)methyl]-1H-indole-4-carboxylic acid

C16H12ClNO3 — CID 117171560

IUPAC3-[(2-chlorophenoxy)methyl]-1H-indole-4-carboxylic acid
SMILESO=C(O)c1cccc2[nH]cc(COc3ccccc3Cl)c12
InChIInChI=1S/C16H12ClNO3/c17-12-5-1-2-7-14(12)21-9-10-8-18-13-6-3-4-11(15(10)13)16(19)20/h1-8,18H,9H2,(H,19,20)
InChIKeyPVASCTTVUJBMKT-UHFFFAOYSA-N
MW301.73 g/mol
LogP4.10
Rot. Bonds4

About 3-[(2-chlorophenoxy)methyl]-1H-indole-4-carboxylic acid

3-[(2-chlorophenoxy)methyl]-1H-indole-4-carboxylic acid (PubChem CID 117171560) has the molecular formula C16H12ClNO3 and a molecular weight of 301.73 g/mol. Its IUPAC name is 3-[(2-chlorophenoxy)methyl]-1H-indole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(2-chlorophenoxy)methyl]-1H-indole-4-carboxylic acid
PubChem CID117171560
Molecular FormulaC16H12ClNO3
Molecular Weight301.73 g/mol
Exact Mass301.05
IUPAC Name3-[(2-chlorophenoxy)methyl]-1H-indole-4-carboxylic acid
SMILESO=C(O)c1cccc2[nH]cc(COc3ccccc3Cl)c12
InChIInChI=1S/C16H12ClNO3/c17-12-5-1-2-7-14(12)21-9-10-8-18-13-6-3-4-11(15(10)13)16(19)20/h1-8,18H,9H2,(H,19,20)
InChIKeyPVASCTTVUJBMKT-UHFFFAOYSA-N
XLogP4.10
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(pyridin-3-yloxymethyl)-1H-indole-4-carboxylic acid
CID 117171587
2-[(2-chlorophenoxy)methyl]-1H-indole-4-carboxylic acid
CID 117173534
2-[(2-chlorophenoxy)methyl]-5-hydroxybenzoic acid
CID 117221100
2-[2-[(2-chlorophenoxy)methyl]phenyl]acetic acid
CID 22366404
3-(ethylsulfonylmethyl)-1H-indole-4-carboxylic acid
CID 117171550
3-[(2-chlorophenoxy)methyl]-1H-indol-7-ol
CID 117181875
1-(4-phenylmethoxy-1H-indol-3-yl)ethanone
CID 158905078
5-chloro-3-[(2-chlorophenoxy)methyl]-1H-indole
CID 117175060
2-[(2-chlorophenoxy)methyl]benzohydrazide
CID 63576691
2-oxo-2-(4-phenylmethoxy-1H-indol-3-yl)acetyl chloride
CID 144992404
3-[(2-chlorophenoxy)methyl]-6-methyl-1H-indole
CID 117185653
(2,3-dichlorophenyl)-(4-methoxy-1H-indol-3-yl)methanone
CID 83164275

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenoxy)methyl]-1H-indole-4-carboxylic acid?
The IUPAC name of 3-[(2-chlorophenoxy)methyl]-1H-indole-4-carboxylic acid (CID 117171560) is 3-[(2-chlorophenoxy)methyl]-1H-indole-4-carboxylic acid.
What is the SMILES notation for 3-[(2-chlorophenoxy)methyl]-1H-indole-4-carboxylic acid?
The canonical SMILES for 3-[(2-chlorophenoxy)methyl]-1H-indole-4-carboxylic acid is O=C(O)c1cccc2[nH]cc(COc3ccccc3Cl)c12.
What is the InChIKey of 3-[(2-chlorophenoxy)methyl]-1H-indole-4-carboxylic acid?
The InChIKey is PVASCTTVUJBMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO3/c17-12-5-1-2-7-14(12)21-9-10-8-18-13-6-3-4-11(15(10)13)16(19)20/h1-8,18H,9H2,(H,19,20).
What are the key properties of 3-[(2-chlorophenoxy)methyl]-1H-indole-4-carboxylic acid?
3-[(2-chlorophenoxy)methyl]-1H-indole-4-carboxylic acid has a molecular weight of 301.73 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenoxy)methyl]-1H-indole-4-carboxylic acid is sourced from PubChem (CID 117171560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).