2-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carbonyl]amino]acetic acid

C22H23ClN2O4 — CID 118394588

IUPAC2-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carbonyl]amino]acetic acid
SMILESCc1cc(OCCCc2c(C(=O)NCC(=O)O)[nH]c3ccccc23)cc(C)c1Cl
InChIInChI=1S/C22H23ClN2O4/c1-13-10-15(11-14(2)20(13)23)29-9-5-7-17-16-6-3-4-8-18(16)25-21(17)22(28)24-12-19(26)27/h3-4,6,8,10-11,25H,5,7,9,12H2,1-2H3,(H,24,28)(H,26,27)
InChIKeyPXJFLZFCYWEHHY-UHFFFAOYSA-N
MW414.89 g/mol
LogP4.26
Rot. Bonds8

About 2-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carbonyl]amino]acetic acid

2-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carbonyl]amino]acetic acid (PubChem CID 118394588) has the molecular formula C22H23ClN2O4 and a molecular weight of 414.89 g/mol. Its IUPAC name is 2-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carbonyl]amino]acetic acid
PubChem CID118394588
Molecular FormulaC22H23ClN2O4
Molecular Weight414.89 g/mol
Exact Mass414.13
IUPAC Name2-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carbonyl]amino]acetic acid
SMILESCc1cc(OCCCc2c(C(=O)NCC(=O)O)[nH]c3ccccc23)cc(C)c1Cl
InChIInChI=1S/C22H23ClN2O4/c1-13-10-15(11-14(2)20(13)23)29-9-5-7-17-16-6-3-4-8-18(16)25-21(17)22(28)24-12-19(26)27/h3-4,6,8,10-11,25H,5,7,9,12H2,1-2H3,(H,24,28)(H,26,27)
InChIKeyPXJFLZFCYWEHHY-UHFFFAOYSA-N
XLogP4.26
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 2-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carbonyl]amino]acetic acid (CID 118394588) is 2-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carbonyl]amino]acetic acid is Cc1cc(OCCCc2c(C(=O)NCC(=O)O)[nH]c3ccccc23)cc(C)c1Cl.
What is the InChIKey of 2-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carbonyl]amino]acetic acid?
The InChIKey is PXJFLZFCYWEHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O4/c1-13-10-15(11-14(2)20(13)23)29-9-5-7-17-16-6-3-4-8-18(16)25-21(17)22(28)24-12-19(26)27/h3-4,6,8,10-11,25H,5,7,9,12H2,1-2H3,(H,24,28)(H,26,27).
What are the key properties of 2-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carbonyl]amino]acetic acid?
2-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carbonyl]amino]acetic acid has a molecular weight of 414.89 g/mol, XLogP of 4.26, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 118394588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).