2-[4-[6-chloro-3-[4-(4-chloro-3,5-dimethylphenyl)butyl]-1-(pyridin-3-ylmethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbonyl]piperazin-1-yl]pyridine-4-carboxylic acid

C43H45Cl2N7O3 — CID 137376223

IUPAC2-[4-[6-chloro-3-[4-(4-chloro-3,5-dimethylphenyl)butyl]-1-(pyridin-3-ylmethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbonyl]piperazin-1-yl]pyridine-4-carboxylic acid
SMILESCc1cc(CCCCc2c(C(=O)N3CCN(c4cc(C(=O)O)ccn4)CC3)n(Cc3cccnc3)c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIInChI=1S/C43H45Cl2N7O3/c1-26-21-30(22-27(2)39(26)45)9-6-7-11-33-34-12-13-35(44)38(37-28(3)48-49(5)29(37)4)40(34)52(25-31-10-8-15-46-24-31)41(33)42(53)51-19-17-50(18-20-51)36-23-32(43(54)55)14-16-47-36/h8,10,12-16,21-24H,6-7,9,11,17-20,25H2,1-5H3,(H,54,55)
InChIKeyPZKPTYUNSIDSET-UHFFFAOYSA-N
MW778.79 g/mol
LogP8.65
Rot. Bonds11

About 2-[4-[6-chloro-3-[4-(4-chloro-3,5-dimethylphenyl)butyl]-1-(pyridin-3-ylmethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbonyl]piperazin-1-yl]pyridine-4-carboxylic acid

2-[4-[6-chloro-3-[4-(4-chloro-3,5-dimethylphenyl)butyl]-1-(pyridin-3-ylmethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbonyl]piperazin-1-yl]pyridine-4-carboxylic acid (PubChem CID 137376223) has the molecular formula C43H45Cl2N7O3 and a molecular weight of 778.79 g/mol. Its IUPAC name is 2-[4-[6-chloro-3-[4-(4-chloro-3,5-dimethylphenyl)butyl]-1-(pyridin-3-ylmethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbonyl]piperazin-1-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-[6-chloro-3-[4-(4-chloro-3,5-dimethylphenyl)butyl]-1-(pyridin-3-ylmethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbonyl]piperazin-1-yl]pyridine-4-carboxylic acid
PubChem CID137376223
Molecular FormulaC43H45Cl2N7O3
Molecular Weight778.79 g/mol
Exact Mass777.30
IUPAC Name2-[4-[6-chloro-3-[4-(4-chloro-3,5-dimethylphenyl)butyl]-1-(pyridin-3-ylmethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbonyl]piperazin-1-yl]pyridine-4-carboxylic acid
SMILESCc1cc(CCCCc2c(C(=O)N3CCN(c4cc(C(=O)O)ccn4)CC3)n(Cc3cccnc3)c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIInChI=1S/C43H45Cl2N7O3/c1-26-21-30(22-27(2)39(26)45)9-6-7-11-33-34-12-13-35(44)38(37-28(3)48-49(5)29(37)4)40(34)52(25-31-10-8-15-46-24-31)41(33)42(53)51-19-17-50(18-20-51)36-23-32(43(54)55)14-16-47-36/h8,10,12-16,21-24H,6-7,9,11,17-20,25H2,1-5H3,(H,54,55)
InChIKeyPZKPTYUNSIDSET-UHFFFAOYSA-N
XLogP8.65
TPSA109.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.79
LogP ≤ 58.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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]-1-(pyridin-3-ylmethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbonyl]piperazin-1-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[4-[6-chloro-3-[4-(4-chloro-3,5-dimethylphenyl)butyl]-1-(pyridin-3-ylmethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbonyl]piperazin-1-yl]pyridine-4-carboxylic acid (CID 137376223) is 2-[4-[6-chloro-3-[4-(4-chloro-3,5-dimethylphenyl)butyl]-1-(pyridin-3-ylmethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbonyl]piperazin-1-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[4-[6-chloro-3-[4-(4-chloro-3,5-dimethylphenyl)butyl]-1-(pyridin-3-ylmethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbonyl]piperazin-1-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[4-[6-chloro-3-[4-(4-chloro-3,5-dimethylphenyl)butyl]-1-(pyridin-3-ylmethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbonyl]piperazin-1-yl]pyridine-4-carboxylic acid is Cc1cc(CCCCc2c(C(=O)N3CCN(c4cc(C(=O)O)ccn4)CC3)n(Cc3cccnc3)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]-1-(pyridin-3-ylmethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbonyl]piperazin-1-yl]pyridine-4-carboxylic acid?
The InChIKey is PZKPTYUNSIDSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45Cl2N7O3/c1-26-21-30(22-27(2)39(26)45)9-6-7-11-33-34-12-13-35(44)38(37-28(3)48-49(5)29(37)4)40(34)52(25-31-10-8-15-46-24-31)41(33)42(53)51-19-17-50(18-20-51)36-23-32(43(54)55)14-16-47-36/h8,10,12-16,21-24H,6-7,9,11,17-20,25H2,1-5H3,(H,54,55).
What are the key properties of 2-[4-[6-chloro-3-[4-(4-chloro-3,5-dimethylphenyl)butyl]-1-(pyridin-3-ylmethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbonyl]piperazin-1-yl]pyridine-4-carboxylic acid?
2-[4-[6-chloro-3-[4-(4-chloro-3,5-dimethylphenyl)butyl]-1-(pyridin-3-ylmethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbonyl]piperazin-1-yl]pyridine-4-carboxylic acid has a molecular weight of 778.79 g/mol, XLogP of 8.65, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-chloro-3-[4-(4-chloro-3,5-dimethylphenyl)butyl]-1-(pyridin-3-ylmethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbonyl]piperazin-1-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 137376223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).