2-[4-[6-chloro-3-[4-(4-chloro-3,5-dimethylphenyl)butyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]piperazin-1-yl]benzoic acid

C38H41Cl2N5O3 — CID 137376042

IUPAC2-[4-[6-chloro-3-[4-(4-chloro-3,5-dimethylphenyl)butyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]piperazin-1-yl]benzoic acid
SMILESCc1cc(CCCCc2c(C(=O)N3CCN(c4ccccc4C(=O)O)CC3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIInChI=1S/C38H41Cl2N5O3/c1-22-20-26(21-23(2)34(22)40)10-6-7-11-27-28-14-15-30(39)33(32-24(3)42-43(5)25(32)4)35(28)41-36(27)37(46)45-18-16-44(17-19-45)31-13-9-8-12-29(31)38(47)48/h8-9,12-15,20-21,41H,6-7,10-11,16-19H2,1-5H3,(H,47,48)
InChIKeyPPISPQPJDGJBCF-UHFFFAOYSA-N
MW686.68 g/mol
LogP8.33
Rot. Bonds9

About 2-[4-[6-chloro-3-[4-(4-chloro-3,5-dimethylphenyl)butyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]piperazin-1-yl]benzoic acid

2-[4-[6-chloro-3-[4-(4-chloro-3,5-dimethylphenyl)butyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]piperazin-1-yl]benzoic acid (PubChem CID 137376042) has the molecular formula C38H41Cl2N5O3 and a molecular weight of 686.68 g/mol. Its IUPAC name is 2-[4-[6-chloro-3-[4-(4-chloro-3,5-dimethylphenyl)butyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[4-[6-chloro-3-[4-(4-chloro-3,5-dimethylphenyl)butyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]piperazin-1-yl]benzoic acid
PubChem CID137376042
Molecular FormulaC38H41Cl2N5O3
Molecular Weight686.68 g/mol
Exact Mass685.26
IUPAC Name2-[4-[6-chloro-3-[4-(4-chloro-3,5-dimethylphenyl)butyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]piperazin-1-yl]benzoic acid
SMILESCc1cc(CCCCc2c(C(=O)N3CCN(c4ccccc4C(=O)O)CC3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIInChI=1S/C38H41Cl2N5O3/c1-22-20-26(21-23(2)34(22)40)10-6-7-11-27-28-14-15-30(39)33(32-24(3)42-43(5)25(32)4)35(28)41-36(27)37(46)45-18-16-44(17-19-45)31-13-9-8-12-29(31)38(47)48/h8-9,12-15,20-21,41H,6-7,10-11,16-19H2,1-5H3,(H,47,48)
InChIKeyPPISPQPJDGJBCF-UHFFFAOYSA-N
XLogP8.33
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.68
LogP ≤ 58.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-[4-[6-chloro-3-[4-(4-chloro-3,5-dimethylphenyl)butyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]piperazin-1-yl]benzoic acid?
The IUPAC name of 2-[4-[6-chloro-3-[4-(4-chloro-3,5-dimethylphenyl)butyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]piperazin-1-yl]benzoic acid (CID 137376042) is 2-[4-[6-chloro-3-[4-(4-chloro-3,5-dimethylphenyl)butyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 2-[4-[6-chloro-3-[4-(4-chloro-3,5-dimethylphenyl)butyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 2-[4-[6-chloro-3-[4-(4-chloro-3,5-dimethylphenyl)butyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]piperazin-1-yl]benzoic acid is Cc1cc(CCCCc2c(C(=O)N3CCN(c4ccccc4C(=O)O)CC3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl.
What is the InChIKey of 2-[4-[6-chloro-3-[4-(4-chloro-3,5-dimethylphenyl)butyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]piperazin-1-yl]benzoic acid?
The InChIKey is PPISPQPJDGJBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41Cl2N5O3/c1-22-20-26(21-23(2)34(22)40)10-6-7-11-27-28-14-15-30(39)33(32-24(3)42-43(5)25(32)4)35(28)41-36(27)37(46)45-18-16-44(17-19-45)31-13-9-8-12-29(31)38(47)48/h8-9,12-15,20-21,41H,6-7,10-11,16-19H2,1-5H3,(H,47,48).
What are the key properties of 2-[4-[6-chloro-3-[4-(4-chloro-3,5-dimethylphenyl)butyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]piperazin-1-yl]benzoic acid?
2-[4-[6-chloro-3-[4-(4-chloro-3,5-dimethylphenyl)butyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]piperazin-1-yl]benzoic acid has a molecular weight of 686.68 g/mol, XLogP of 8.33, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-chloro-3-[4-(4-chloro-3,5-dimethylphenyl)butyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 137376042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).