6-chloro-3-[3-(4-chloro-3-methylphenoxy)propyl]-1H-indole-2-carboxylic acid

C19H17Cl2NO3 — CID 71545651

IUPAC6-chloro-3-[3-(4-chloro-3-methylphenoxy)propyl]-1H-indole-2-carboxylic acid
SMILESCc1cc(OCCCc2c(C(=O)O)[nH]c3cc(Cl)ccc23)ccc1Cl
InChIInChI=1S/C19H17Cl2NO3/c1-11-9-13(5-7-16(11)21)25-8-2-3-15-14-6-4-12(20)10-17(14)22-18(15)19(23)24/h4-7,9-10,22H,2-3,8H2,1H3,(H,23,24)
InChIKeyQCVCOYWNENRIEG-UHFFFAOYSA-N
MW378.26 g/mol
LogP5.49
Rot. Bonds6

About 6-chloro-3-[3-(4-chloro-3-methylphenoxy)propyl]-1H-indole-2-carboxylic acid

6-chloro-3-[3-(4-chloro-3-methylphenoxy)propyl]-1H-indole-2-carboxylic acid (PubChem CID 71545651) has the molecular formula C19H17Cl2NO3 and a molecular weight of 378.26 g/mol. Its IUPAC name is 6-chloro-3-[3-(4-chloro-3-methylphenoxy)propyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-3-[3-(4-chloro-3-methylphenoxy)propyl]-1H-indole-2-carboxylic acid
PubChem CID71545651
Molecular FormulaC19H17Cl2NO3
Molecular Weight378.26 g/mol
Exact Mass377.06
IUPAC Name6-chloro-3-[3-(4-chloro-3-methylphenoxy)propyl]-1H-indole-2-carboxylic acid
SMILESCc1cc(OCCCc2c(C(=O)O)[nH]c3cc(Cl)ccc23)ccc1Cl
InChIInChI=1S/C19H17Cl2NO3/c1-11-9-13(5-7-16(11)21)25-8-2-3-15-14-6-4-12(20)10-17(14)22-18(15)19(23)24/h4-7,9-10,22H,2-3,8H2,1H3,(H,23,24)
InChIKeyQCVCOYWNENRIEG-UHFFFAOYSA-N
XLogP5.49
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.26
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[3-(4-chloro-3-methylphenoxy)propyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 6-chloro-3-[3-(4-chloro-3-methylphenoxy)propyl]-1H-indole-2-carboxylic acid (CID 71545651) is 6-chloro-3-[3-(4-chloro-3-methylphenoxy)propyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 6-chloro-3-[3-(4-chloro-3-methylphenoxy)propyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 6-chloro-3-[3-(4-chloro-3-methylphenoxy)propyl]-1H-indole-2-carboxylic acid is Cc1cc(OCCCc2c(C(=O)O)[nH]c3cc(Cl)ccc23)ccc1Cl.
What is the InChIKey of 6-chloro-3-[3-(4-chloro-3-methylphenoxy)propyl]-1H-indole-2-carboxylic acid?
The InChIKey is QCVCOYWNENRIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2NO3/c1-11-9-13(5-7-16(11)21)25-8-2-3-15-14-6-4-12(20)10-17(14)22-18(15)19(23)24/h4-7,9-10,22H,2-3,8H2,1H3,(H,23,24).
What are the key properties of 6-chloro-3-[3-(4-chloro-3-methylphenoxy)propyl]-1H-indole-2-carboxylic acid?
6-chloro-3-[3-(4-chloro-3-methylphenoxy)propyl]-1H-indole-2-carboxylic acid has a molecular weight of 378.26 g/mol, XLogP of 5.49, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[3-(4-chloro-3-methylphenoxy)propyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 71545651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).