3-[4-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(pyridin-3-ylmethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbonyl]piperazin-1-yl]benzoic acid

C43H44Cl2N6O4 — CID 137376172

IUPAC3-[4-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(pyridin-3-ylmethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbonyl]piperazin-1-yl]benzoic acid
SMILESCc1cc(OCCCc2c(C(=O)N3CCN(c4cccc(C(=O)O)c4)CC3)n(Cc3cccnc3)c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIInChI=1S/C43H44Cl2N6O4/c1-26-21-33(22-27(2)39(26)45)55-20-8-12-34-35-13-14-36(44)38(37-28(3)47-48(5)29(37)4)40(35)51(25-30-9-7-15-46-24-30)41(34)42(52)50-18-16-49(17-19-50)32-11-6-10-31(23-32)43(53)54/h6-7,9-11,13-15,21-24H,8,12,16-20,25H2,1-5H3,(H,53,54)
InChIKeyIWOACSGFFNVNOU-UHFFFAOYSA-N
MW779.77 g/mol
LogP8.70
Rot. Bonds11

About 3-[4-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(pyridin-3-ylmethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbonyl]piperazin-1-yl]benzoic acid

3-[4-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(pyridin-3-ylmethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbonyl]piperazin-1-yl]benzoic acid (PubChem CID 137376172) has the molecular formula C43H44Cl2N6O4 and a molecular weight of 779.77 g/mol. Its IUPAC name is 3-[4-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(pyridin-3-ylmethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbonyl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(pyridin-3-ylmethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbonyl]piperazin-1-yl]benzoic acid
PubChem CID137376172
Molecular FormulaC43H44Cl2N6O4
Molecular Weight779.77 g/mol
Exact Mass778.28
IUPAC Name3-[4-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(pyridin-3-ylmethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbonyl]piperazin-1-yl]benzoic acid
SMILESCc1cc(OCCCc2c(C(=O)N3CCN(c4cccc(C(=O)O)c4)CC3)n(Cc3cccnc3)c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIInChI=1S/C43H44Cl2N6O4/c1-26-21-33(22-27(2)39(26)45)55-20-8-12-34-35-13-14-36(44)38(37-28(3)47-48(5)29(37)4)40(35)51(25-30-9-7-15-46-24-30)41(34)42(52)50-18-16-49(17-19-50)32-11-6-10-31(23-32)43(53)54/h6-7,9-11,13-15,21-24H,8,12,16-20,25H2,1-5H3,(H,53,54)
InChIKeyIWOACSGFFNVNOU-UHFFFAOYSA-N
XLogP8.70
TPSA105.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.77
LogP ≤ 58.70
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 3-[4-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(pyridin-3-ylmethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbonyl]piperazin-1-yl]benzoic acid?
The IUPAC name of 3-[4-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(pyridin-3-ylmethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbonyl]piperazin-1-yl]benzoic acid (CID 137376172) is 3-[4-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(pyridin-3-ylmethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbonyl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 3-[4-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(pyridin-3-ylmethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbonyl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 3-[4-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(pyridin-3-ylmethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbonyl]piperazin-1-yl]benzoic acid is Cc1cc(OCCCc2c(C(=O)N3CCN(c4cccc(C(=O)O)c4)CC3)n(Cc3cccnc3)c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl.
What is the InChIKey of 3-[4-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(pyridin-3-ylmethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbonyl]piperazin-1-yl]benzoic acid?
The InChIKey is IWOACSGFFNVNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44Cl2N6O4/c1-26-21-33(22-27(2)39(26)45)55-20-8-12-34-35-13-14-36(44)38(37-28(3)47-48(5)29(37)4)40(35)51(25-30-9-7-15-46-24-30)41(34)42(52)50-18-16-49(17-19-50)32-11-6-10-31(23-32)43(53)54/h6-7,9-11,13-15,21-24H,8,12,16-20,25H2,1-5H3,(H,53,54).
What are the key properties of 3-[4-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(pyridin-3-ylmethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbonyl]piperazin-1-yl]benzoic acid?
3-[4-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(pyridin-3-ylmethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbonyl]piperazin-1-yl]benzoic acid has a molecular weight of 779.77 g/mol, XLogP of 8.70, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(pyridin-3-ylmethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbonyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 137376172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).