3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-(indol-1-ylmethyl)phenyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid

C41H42ClN3O4 — CID 177378795

IUPAC3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-(indol-1-ylmethyl)phenyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid
SMILESCc1cc(OCCCc2c(C(=O)O)n(CCN3CCOCC3)c3c(-c4ccccc4Cn4ccc5ccccc54)cccc23)cc(C)c1Cl
InChIInChI=1S/C41H42ClN3O4/c1-28-25-32(26-29(2)38(28)42)49-22-8-14-36-35-13-7-12-34(39(35)45(40(36)41(46)47)19-18-43-20-23-48-24-21-43)33-11-5-3-10-31(33)27-44-17-16-30-9-4-6-15-37(30)44/h3-7,9-13,15-17,25-26H,8,14,18-24,27H2,1-2H3,(H,46,47)
InChIKeyWROHTTVJSHLXGG-UHFFFAOYSA-N
MW676.26 g/mol
LogP8.62
Rot. Bonds12

About 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-(indol-1-ylmethyl)phenyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid

3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-(indol-1-ylmethyl)phenyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid (PubChem CID 177378795) has the molecular formula C41H42ClN3O4 and a molecular weight of 676.26 g/mol. Its IUPAC name is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-(indol-1-ylmethyl)phenyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-(indol-1-ylmethyl)phenyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid
PubChem CID177378795
Molecular FormulaC41H42ClN3O4
Molecular Weight676.26 g/mol
Exact Mass675.29
IUPAC Name3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-(indol-1-ylmethyl)phenyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid
SMILESCc1cc(OCCCc2c(C(=O)O)n(CCN3CCOCC3)c3c(-c4ccccc4Cn4ccc5ccccc54)cccc23)cc(C)c1Cl
InChIInChI=1S/C41H42ClN3O4/c1-28-25-32(26-29(2)38(28)42)49-22-8-14-36-35-13-7-12-34(39(35)45(40(36)41(46)47)19-18-43-20-23-48-24-21-43)33-11-5-3-10-31(33)27-44-17-16-30-9-4-6-15-37(30)44/h3-7,9-13,15-17,25-26H,8,14,18-24,27H2,1-2H3,(H,46,47)
InChIKeyWROHTTVJSHLXGG-UHFFFAOYSA-N
XLogP8.62
TPSA68.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.26
LogP ≤ 58.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-(indol-1-ylmethyl)phenyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid?
The IUPAC name of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-(indol-1-ylmethyl)phenyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid (CID 177378795) is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-(indol-1-ylmethyl)phenyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid.
What is the SMILES notation for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-(indol-1-ylmethyl)phenyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid?
The canonical SMILES for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-(indol-1-ylmethyl)phenyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid is Cc1cc(OCCCc2c(C(=O)O)n(CCN3CCOCC3)c3c(-c4ccccc4Cn4ccc5ccccc54)cccc23)cc(C)c1Cl.
What is the InChIKey of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-(indol-1-ylmethyl)phenyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid?
The InChIKey is WROHTTVJSHLXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42ClN3O4/c1-28-25-32(26-29(2)38(28)42)49-22-8-14-36-35-13-7-12-34(39(35)45(40(36)41(46)47)19-18-43-20-23-48-24-21-43)33-11-5-3-10-31(33)27-44-17-16-30-9-4-6-15-37(30)44/h3-7,9-13,15-17,25-26H,8,14,18-24,27H2,1-2H3,(H,46,47).
What are the key properties of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-(indol-1-ylmethyl)phenyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid?
3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-(indol-1-ylmethyl)phenyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid has a molecular weight of 676.26 g/mol, XLogP of 8.62, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-(indol-1-ylmethyl)phenyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid is sourced from PubChem (CID 177378795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).