4-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]pyridine-2-carboxylic acid

C32H31Cl2N5O4 — CID 118394880

IUPAC4-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]pyridine-2-carboxylic acid
SMILESCc1cc(OCCCc2c(C(=O)Nc3ccnc(C(=O)O)c3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIInChI=1S/C32H31Cl2N5O4/c1-16-13-21(14-17(2)28(16)34)43-12-6-7-22-23-8-9-24(33)27(26-18(3)38-39(5)19(26)4)29(23)37-30(22)31(40)36-20-10-11-35-25(15-20)32(41)42/h8-11,13-15,37H,6-7,12H2,1-5H3,(H,41,42)(H,35,36,40)
InChIKeyDJIOCJVLGOFDKN-UHFFFAOYSA-N
MW620.54 g/mol
LogP7.47
Rot. Bonds9

About 4-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]pyridine-2-carboxylic acid

4-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]pyridine-2-carboxylic acid (PubChem CID 118394880) has the molecular formula C32H31Cl2N5O4 and a molecular weight of 620.54 g/mol. Its IUPAC name is 4-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]pyridine-2-carboxylic acid
PubChem CID118394880
Molecular FormulaC32H31Cl2N5O4
Molecular Weight620.54 g/mol
Exact Mass619.18
IUPAC Name4-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]pyridine-2-carboxylic acid
SMILESCc1cc(OCCCc2c(C(=O)Nc3ccnc(C(=O)O)c3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIInChI=1S/C32H31Cl2N5O4/c1-16-13-21(14-17(2)28(16)34)43-12-6-7-22-23-8-9-24(33)27(26-18(3)38-39(5)19(26)4)29(23)37-30(22)31(40)36-20-10-11-35-25(15-20)32(41)42/h8-11,13-15,37H,6-7,12H2,1-5H3,(H,41,42)(H,35,36,40)
InChIKeyDJIOCJVLGOFDKN-UHFFFAOYSA-N
XLogP7.47
TPSA122.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.54
LogP ≤ 57.47
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-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]pyridine-2-carboxylic acid?
The IUPAC name of 4-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]pyridine-2-carboxylic acid (CID 118394880) is 4-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]pyridine-2-carboxylic acid is Cc1cc(OCCCc2c(C(=O)Nc3ccnc(C(=O)O)c3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl.
What is the InChIKey of 4-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]pyridine-2-carboxylic acid?
The InChIKey is DJIOCJVLGOFDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31Cl2N5O4/c1-16-13-21(14-17(2)28(16)34)43-12-6-7-22-23-8-9-24(33)27(26-18(3)38-39(5)19(26)4)29(23)37-30(22)31(40)36-20-10-11-35-25(15-20)32(41)42/h8-11,13-15,37H,6-7,12H2,1-5H3,(H,41,42)(H,35,36,40).
What are the key properties of 4-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]pyridine-2-carboxylic acid?
4-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]pyridine-2-carboxylic acid has a molecular weight of 620.54 g/mol, XLogP of 7.47, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 118394880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).