3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-(cyclopropylmethylcarbamoyl)-5-[(2-methoxyphenoxy)methyl]-1-methylpyrazol-4-yl]-1H-indole-2-carboxylic acid

C37H39ClN4O6 — CID 177378780

IUPAC3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-(cyclopropylmethylcarbamoyl)-5-[(2-methoxyphenoxy)methyl]-1-methylpyrazol-4-yl]-1H-indole-2-carboxylic acid
SMILESCOc1ccccc1OCc1c(-c2cccc3c(CCCOc4cc(C)c(Cl)c(C)c4)c(C(=O)O)[nH]c23)c(C(=O)NCC2CC2)nn1C
InChIInChI=1S/C37H39ClN4O6/c1-21-17-24(18-22(2)32(21)38)47-16-8-11-26-25-9-7-10-27(33(25)40-34(26)37(44)45)31-28(20-48-30-13-6-5-12-29(30)46-4)42(3)41-35(31)36(43)39-19-23-14-15-23/h5-7,9-10,12-13,17-18,23,40H,8,11,14-16,19-20H2,1-4H3,(H,39,43)(H,44,45)
InChIKeySTHHBCRJJNCEIK-UHFFFAOYSA-N
MW671.19 g/mol
LogP7.28
Rot. Bonds14

About 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-(cyclopropylmethylcarbamoyl)-5-[(2-methoxyphenoxy)methyl]-1-methylpyrazol-4-yl]-1H-indole-2-carboxylic acid

3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-(cyclopropylmethylcarbamoyl)-5-[(2-methoxyphenoxy)methyl]-1-methylpyrazol-4-yl]-1H-indole-2-carboxylic acid (PubChem CID 177378780) has the molecular formula C37H39ClN4O6 and a molecular weight of 671.19 g/mol. Its IUPAC name is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-(cyclopropylmethylcarbamoyl)-5-[(2-methoxyphenoxy)methyl]-1-methylpyrazol-4-yl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-(cyclopropylmethylcarbamoyl)-5-[(2-methoxyphenoxy)methyl]-1-methylpyrazol-4-yl]-1H-indole-2-carboxylic acid
PubChem CID177378780
Molecular FormulaC37H39ClN4O6
Molecular Weight671.19 g/mol
Exact Mass670.26
IUPAC Name3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-(cyclopropylmethylcarbamoyl)-5-[(2-methoxyphenoxy)methyl]-1-methylpyrazol-4-yl]-1H-indole-2-carboxylic acid
SMILESCOc1ccccc1OCc1c(-c2cccc3c(CCCOc4cc(C)c(Cl)c(C)c4)c(C(=O)O)[nH]c23)c(C(=O)NCC2CC2)nn1C
InChIInChI=1S/C37H39ClN4O6/c1-21-17-24(18-22(2)32(21)38)47-16-8-11-26-25-9-7-10-27(33(25)40-34(26)37(44)45)31-28(20-48-30-13-6-5-12-29(30)46-4)42(3)41-35(31)36(43)39-19-23-14-15-23/h5-7,9-10,12-13,17-18,23,40H,8,11,14-16,19-20H2,1-4H3,(H,39,43)(H,44,45)
InChIKeySTHHBCRJJNCEIK-UHFFFAOYSA-N
XLogP7.28
TPSA127.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.19
LogP ≤ 57.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[3-(cyclopropylmethylcarbamoyl)-5-[(2-methoxyphenoxy)methyl]-1-methylpyrazol-4-yl]-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-(cyclopropylmethylcarbamoyl)-5-[(2-methoxyphenoxy)methyl]-1-methylpyrazol-4-yl]-1H-indole-2-carboxylic acid (CID 177378780) is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-(cyclopropylmethylcarbamoyl)-5-[(2-methoxyphenoxy)methyl]-1-methylpyrazol-4-yl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-(cyclopropylmethylcarbamoyl)-5-[(2-methoxyphenoxy)methyl]-1-methylpyrazol-4-yl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-(cyclopropylmethylcarbamoyl)-5-[(2-methoxyphenoxy)methyl]-1-methylpyrazol-4-yl]-1H-indole-2-carboxylic acid is COc1ccccc1OCc1c(-c2cccc3c(CCCOc4cc(C)c(Cl)c(C)c4)c(C(=O)O)[nH]c23)c(C(=O)NCC2CC2)nn1C.
What is the InChIKey of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-(cyclopropylmethylcarbamoyl)-5-[(2-methoxyphenoxy)methyl]-1-methylpyrazol-4-yl]-1H-indole-2-carboxylic acid?
The InChIKey is STHHBCRJJNCEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39ClN4O6/c1-21-17-24(18-22(2)32(21)38)47-16-8-11-26-25-9-7-10-27(33(25)40-34(26)37(44)45)31-28(20-48-30-13-6-5-12-29(30)46-4)42(3)41-35(31)36(43)39-19-23-14-15-23/h5-7,9-10,12-13,17-18,23,40H,8,11,14-16,19-20H2,1-4H3,(H,39,43)(H,44,45).
What are the key properties of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-(cyclopropylmethylcarbamoyl)-5-[(2-methoxyphenoxy)methyl]-1-methylpyrazol-4-yl]-1H-indole-2-carboxylic acid?
3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-(cyclopropylmethylcarbamoyl)-5-[(2-methoxyphenoxy)methyl]-1-methylpyrazol-4-yl]-1H-indole-2-carboxylic acid has a molecular weight of 671.19 g/mol, XLogP of 7.28, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-(cyclopropylmethylcarbamoyl)-5-[(2-methoxyphenoxy)methyl]-1-methylpyrazol-4-yl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 177378780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).