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

C36H38Cl2N6O4 — CID 137376093

IUPAC5-[4-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]piperazin-1-yl]pyridine-2-carboxylic acid
SMILESCc1cc(OCCCc2c(C(=O)N3CCN(c4ccc(C(=O)O)nc4)CC3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIInChI=1S/C36H38Cl2N6O4/c1-20-17-25(18-21(2)32(20)38)48-16-6-7-26-27-9-10-28(37)31(30-22(3)41-42(5)23(30)4)33(27)40-34(26)35(45)44-14-12-43(13-15-44)24-8-11-29(36(46)47)39-19-24/h8-11,17-19,40H,6-7,12-16H2,1-5H3,(H,46,47)
InChIKeyVOBPGZRELMETIK-UHFFFAOYSA-N
MW689.64 g/mol
LogP7.18
Rot. Bonds9

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

5-[4-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]piperazin-1-yl]pyridine-2-carboxylic acid (PubChem CID 137376093) has the molecular formula C36H38Cl2N6O4 and a molecular weight of 689.64 g/mol. Its IUPAC name is 5-[4-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]piperazin-1-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]piperazin-1-yl]pyridine-2-carboxylic acid
PubChem CID137376093
Molecular FormulaC36H38Cl2N6O4
Molecular Weight689.64 g/mol
Exact Mass688.23
IUPAC Name5-[4-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]piperazin-1-yl]pyridine-2-carboxylic acid
SMILESCc1cc(OCCCc2c(C(=O)N3CCN(c4ccc(C(=O)O)nc4)CC3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIInChI=1S/C36H38Cl2N6O4/c1-20-17-25(18-21(2)32(20)38)48-16-6-7-26-27-9-10-28(37)31(30-22(3)41-42(5)23(30)4)33(27)40-34(26)35(45)44-14-12-43(13-15-44)24-8-11-29(36(46)47)39-19-24/h8-11,17-19,40H,6-7,12-16H2,1-5H3,(H,46,47)
InChIKeyVOBPGZRELMETIK-UHFFFAOYSA-N
XLogP7.18
TPSA116.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.64
LogP ≤ 57.18
H-Bond Donors ≤ 52
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 5-[4-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]piperazin-1-yl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[4-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]piperazin-1-yl]pyridine-2-carboxylic acid (CID 137376093) is 5-[4-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]piperazin-1-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[4-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]piperazin-1-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[4-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]piperazin-1-yl]pyridine-2-carboxylic acid is Cc1cc(OCCCc2c(C(=O)N3CCN(c4ccc(C(=O)O)nc4)CC3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl.
What is the InChIKey of 5-[4-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]piperazin-1-yl]pyridine-2-carboxylic acid?
The InChIKey is VOBPGZRELMETIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38Cl2N6O4/c1-20-17-25(18-21(2)32(20)38)48-16-6-7-26-27-9-10-28(37)31(30-22(3)41-42(5)23(30)4)33(27)40-34(26)35(45)44-14-12-43(13-15-44)24-8-11-29(36(46)47)39-19-24/h8-11,17-19,40H,6-7,12-16H2,1-5H3,(H,46,47).
What are the key properties of 5-[4-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]piperazin-1-yl]pyridine-2-carboxylic acid?
5-[4-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]piperazin-1-yl]pyridine-2-carboxylic acid has a molecular weight of 689.64 g/mol, XLogP of 7.18, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]piperazin-1-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 137376093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).