1-(3-carboxypropyl)-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylic acid

C20H17Cl2NO5 — CID 10906730

IUPAC1-(3-carboxypropyl)-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylic acid
SMILESO=C(O)CCCn1c(C(=O)O)cc2cc(OCc3c(Cl)cccc3Cl)ccc21
InChIInChI=1S/C20H17Cl2NO5/c21-15-3-1-4-16(22)14(15)11-28-13-6-7-17-12(9-13)10-18(20(26)27)23(17)8-2-5-19(24)25/h1,3-4,6-7,9-10H,2,5,8,11H2,(H,24,25)(H,26,27)
InChIKeyNPVVQUKWAHENAH-UHFFFAOYSA-N
MW422.26 g/mol
LogP5.09
Rot. Bonds8

About 1-(3-carboxypropyl)-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylic acid

1-(3-carboxypropyl)-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylic acid (PubChem CID 10906730) has the molecular formula C20H17Cl2NO5 and a molecular weight of 422.26 g/mol. Its IUPAC name is 1-(3-carboxypropyl)-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-carboxypropyl)-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylic acid
PubChem CID10906730
Molecular FormulaC20H17Cl2NO5
Molecular Weight422.26 g/mol
Exact Mass421.05
IUPAC Name1-(3-carboxypropyl)-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylic acid
SMILESO=C(O)CCCn1c(C(=O)O)cc2cc(OCc3c(Cl)cccc3Cl)ccc21
InChIInChI=1S/C20H17Cl2NO5/c21-15-3-1-4-16(22)14(15)11-28-13-6-7-17-12(9-13)10-18(20(26)27)23(17)8-2-5-19(24)25/h1,3-4,6-7,9-10H,2,5,8,11H2,(H,24,25)(H,26,27)
InChIKeyNPVVQUKWAHENAH-UHFFFAOYSA-N
XLogP5.09
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.26
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-carboxypropyl)-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylic acid?
The IUPAC name of 1-(3-carboxypropyl)-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylic acid (CID 10906730) is 1-(3-carboxypropyl)-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylic acid.
What is the SMILES notation for 1-(3-carboxypropyl)-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylic acid?
The canonical SMILES for 1-(3-carboxypropyl)-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylic acid is O=C(O)CCCn1c(C(=O)O)cc2cc(OCc3c(Cl)cccc3Cl)ccc21.
What is the InChIKey of 1-(3-carboxypropyl)-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylic acid?
The InChIKey is NPVVQUKWAHENAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2NO5/c21-15-3-1-4-16(22)14(15)11-28-13-6-7-17-12(9-13)10-18(20(26)27)23(17)8-2-5-19(24)25/h1,3-4,6-7,9-10H,2,5,8,11H2,(H,24,25)(H,26,27).
What are the key properties of 1-(3-carboxypropyl)-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylic acid?
1-(3-carboxypropyl)-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylic acid has a molecular weight of 422.26 g/mol, XLogP of 5.09, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-carboxypropyl)-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylic acid is sourced from PubChem (CID 10906730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).