3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-[2-(dimethylamino)ethoxymethyl]-1,5-dimethylpyrazol-4-yl]-1H-indole-2-carboxylic acid

C30H37ClN4O4 — CID 90083070

IUPAC3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-[2-(dimethylamino)ethoxymethyl]-1,5-dimethylpyrazol-4-yl]-1H-indole-2-carboxylic acid
SMILESCc1cc(OCCCc2c(C(=O)O)[nH]c3c(-c4c(COCCN(C)C)nn(C)c4C)cccc23)cc(C)c1Cl
InChIInChI=1S/C30H37ClN4O4/c1-18-15-21(16-19(2)27(18)31)39-13-8-11-23-22-9-7-10-24(28(22)32-29(23)30(36)37)26-20(3)35(6)33-25(26)17-38-14-12-34(4)5/h7,9-10,15-16,32H,8,11-14,17H2,1-6H3,(H,36,37)
InChIKeyRJTYTRDTYIOSFA-UHFFFAOYSA-N
MW553.10 g/mol
LogP5.94
Rot. Bonds12

About 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-[2-(dimethylamino)ethoxymethyl]-1,5-dimethylpyrazol-4-yl]-1H-indole-2-carboxylic acid

3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-[2-(dimethylamino)ethoxymethyl]-1,5-dimethylpyrazol-4-yl]-1H-indole-2-carboxylic acid (PubChem CID 90083070) has the molecular formula C30H37ClN4O4 and a molecular weight of 553.10 g/mol. Its IUPAC name is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-[2-(dimethylamino)ethoxymethyl]-1,5-dimethylpyrazol-4-yl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-[2-(dimethylamino)ethoxymethyl]-1,5-dimethylpyrazol-4-yl]-1H-indole-2-carboxylic acid
PubChem CID90083070
Molecular FormulaC30H37ClN4O4
Molecular Weight553.10 g/mol
Exact Mass552.25
IUPAC Name3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-[2-(dimethylamino)ethoxymethyl]-1,5-dimethylpyrazol-4-yl]-1H-indole-2-carboxylic acid
SMILESCc1cc(OCCCc2c(C(=O)O)[nH]c3c(-c4c(COCCN(C)C)nn(C)c4C)cccc23)cc(C)c1Cl
InChIInChI=1S/C30H37ClN4O4/c1-18-15-21(16-19(2)27(18)31)39-13-8-11-23-22-9-7-10-24(28(22)32-29(23)30(36)37)26-20(3)35(6)33-25(26)17-38-14-12-34(4)5/h7,9-10,15-16,32H,8,11-14,17H2,1-6H3,(H,36,37)
InChIKeyRJTYTRDTYIOSFA-UHFFFAOYSA-N
XLogP5.94
TPSA92.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.10
LogP ≤ 55.94
H-Bond Donors ≤ 52
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-[3-[2-(dimethylamino)ethoxymethyl]-1,5-dimethylpyrazol-4-yl]-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-[2-(dimethylamino)ethoxymethyl]-1,5-dimethylpyrazol-4-yl]-1H-indole-2-carboxylic acid (CID 90083070) is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-[2-(dimethylamino)ethoxymethyl]-1,5-dimethylpyrazol-4-yl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-[2-(dimethylamino)ethoxymethyl]-1,5-dimethylpyrazol-4-yl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-[2-(dimethylamino)ethoxymethyl]-1,5-dimethylpyrazol-4-yl]-1H-indole-2-carboxylic acid is Cc1cc(OCCCc2c(C(=O)O)[nH]c3c(-c4c(COCCN(C)C)nn(C)c4C)cccc23)cc(C)c1Cl.
What is the InChIKey of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-[2-(dimethylamino)ethoxymethyl]-1,5-dimethylpyrazol-4-yl]-1H-indole-2-carboxylic acid?
The InChIKey is RJTYTRDTYIOSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClN4O4/c1-18-15-21(16-19(2)27(18)31)39-13-8-11-23-22-9-7-10-24(28(22)32-29(23)30(36)37)26-20(3)35(6)33-25(26)17-38-14-12-34(4)5/h7,9-10,15-16,32H,8,11-14,17H2,1-6H3,(H,36,37).
What are the key properties of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-[2-(dimethylamino)ethoxymethyl]-1,5-dimethylpyrazol-4-yl]-1H-indole-2-carboxylic acid?
3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-[2-(dimethylamino)ethoxymethyl]-1,5-dimethylpyrazol-4-yl]-1H-indole-2-carboxylic acid has a molecular weight of 553.10 g/mol, XLogP of 5.94, 12 rotatable bonds, 2 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-[3-[2-(dimethylamino)ethoxymethyl]-1,5-dimethylpyrazol-4-yl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 90083070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).