4-[[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]methyl]-1-methylpyrrole-2-carboxylic acid

C33H36ClN5O4 — CID 118394899

IUPAC4-[[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]methyl]-1-methylpyrrole-2-carboxylic acid
SMILESCc1cc(OCCCc2c(C(=O)NCc3cc(C(=O)O)n(C)c3)[nH]c3c(-c4c(C)nn(C)c4C)cccc23)cc(C)c1Cl
InChIInChI=1S/C33H36ClN5O4/c1-18-13-23(14-19(2)29(18)34)43-12-8-11-25-24-9-7-10-26(28-20(3)37-39(6)21(28)4)30(24)36-31(25)32(40)35-16-22-15-27(33(41)42)38(5)17-22/h7,9-10,13-15,17,36H,8,11-12,16H2,1-6H3,(H,35,40)(H,41,42)
InChIKeyASMOXSKXETVZOR-UHFFFAOYSA-N
MW602.14 g/mol
LogP6.43
Rot. Bonds10

About 4-[[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]methyl]-1-methylpyrrole-2-carboxylic acid

4-[[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]methyl]-1-methylpyrrole-2-carboxylic acid (PubChem CID 118394899) has the molecular formula C33H36ClN5O4 and a molecular weight of 602.14 g/mol. Its IUPAC name is 4-[[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]methyl]-1-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]methyl]-1-methylpyrrole-2-carboxylic acid
PubChem CID118394899
Molecular FormulaC33H36ClN5O4
Molecular Weight602.14 g/mol
Exact Mass601.25
IUPAC Name4-[[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]methyl]-1-methylpyrrole-2-carboxylic acid
SMILESCc1cc(OCCCc2c(C(=O)NCc3cc(C(=O)O)n(C)c3)[nH]c3c(-c4c(C)nn(C)c4C)cccc23)cc(C)c1Cl
InChIInChI=1S/C33H36ClN5O4/c1-18-13-23(14-19(2)29(18)34)43-12-8-11-25-24-9-7-10-26(28-20(3)37-39(6)21(28)4)30(24)36-31(25)32(40)35-16-22-15-27(33(41)42)38(5)17-22/h7,9-10,13-15,17,36H,8,11-12,16H2,1-6H3,(H,35,40)(H,41,42)
InChIKeyASMOXSKXETVZOR-UHFFFAOYSA-N
XLogP6.43
TPSA114.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.14
LogP ≤ 56.43
H-Bond Donors ≤ 53
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 4-[[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]methyl]-1-methylpyrrole-2-carboxylic acid?
The IUPAC name of 4-[[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]methyl]-1-methylpyrrole-2-carboxylic acid (CID 118394899) is 4-[[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]methyl]-1-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]methyl]-1-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 4-[[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]methyl]-1-methylpyrrole-2-carboxylic acid is Cc1cc(OCCCc2c(C(=O)NCc3cc(C(=O)O)n(C)c3)[nH]c3c(-c4c(C)nn(C)c4C)cccc23)cc(C)c1Cl.
What is the InChIKey of 4-[[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]methyl]-1-methylpyrrole-2-carboxylic acid?
The InChIKey is ASMOXSKXETVZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClN5O4/c1-18-13-23(14-19(2)29(18)34)43-12-8-11-25-24-9-7-10-26(28-20(3)37-39(6)21(28)4)30(24)36-31(25)32(40)35-16-22-15-27(33(41)42)38(5)17-22/h7,9-10,13-15,17,36H,8,11-12,16H2,1-6H3,(H,35,40)(H,41,42).
What are the key properties of 4-[[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]methyl]-1-methylpyrrole-2-carboxylic acid?
4-[[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]methyl]-1-methylpyrrole-2-carboxylic acid has a molecular weight of 602.14 g/mol, XLogP of 6.43, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]methyl]-1-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 118394899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).