3-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]-4-[2-(2-fluorophenoxy)ethoxy]-5-methoxybenzoic acid

C45H45Cl2FN4O7 — CID 137376031

IUPAC3-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]-4-[2-(2-fluorophenoxy)ethoxy]-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(N2CCCn3c(c(CCCOc4cc(C)c(Cl)c(C)c4)c4ccc(Cl)c(-c5c(C)nn(C)c5C)c43)C2=O)c1OCCOc1ccccc1F
InChIInChI=1S/C45H45Cl2FN4O7/c1-25-21-30(22-26(2)40(25)47)57-18-9-11-31-32-14-15-33(46)39(38-27(3)49-50(5)28(38)4)41(32)52-17-10-16-51(44(53)42(31)52)35-23-29(45(54)55)24-37(56-6)43(35)59-20-19-58-36-13-8-7-12-34(36)48/h7-8,12-15,21-24H,9-11,16-20H2,1-6H3,(H,54,55)
InChIKeyOLLFTUDVMWPXEI-UHFFFAOYSA-N
MW843.78 g/mol
LogP9.95
Rot. Bonds14

About 3-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]-4-[2-(2-fluorophenoxy)ethoxy]-5-methoxybenzoic acid

3-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]-4-[2-(2-fluorophenoxy)ethoxy]-5-methoxybenzoic acid (PubChem CID 137376031) has the molecular formula C45H45Cl2FN4O7 and a molecular weight of 843.78 g/mol. Its IUPAC name is 3-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]-4-[2-(2-fluorophenoxy)ethoxy]-5-methoxybenzoic acid.

Molecular Properties

Compound Name3-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]-4-[2-(2-fluorophenoxy)ethoxy]-5-methoxybenzoic acid
PubChem CID137376031
Molecular FormulaC45H45Cl2FN4O7
Molecular Weight843.78 g/mol
Exact Mass842.26
IUPAC Name3-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]-4-[2-(2-fluorophenoxy)ethoxy]-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(N2CCCn3c(c(CCCOc4cc(C)c(Cl)c(C)c4)c4ccc(Cl)c(-c5c(C)nn(C)c5C)c43)C2=O)c1OCCOc1ccccc1F
InChIInChI=1S/C45H45Cl2FN4O7/c1-25-21-30(22-26(2)40(25)47)57-18-9-11-31-32-14-15-33(46)39(38-27(3)49-50(5)28(38)4)41(32)52-17-10-16-51(44(53)42(31)52)35-23-29(45(54)55)24-37(56-6)43(35)59-20-19-58-36-13-8-7-12-34(36)48/h7-8,12-15,21-24H,9-11,16-20H2,1-6H3,(H,54,55)
InChIKeyOLLFTUDVMWPXEI-UHFFFAOYSA-N
XLogP9.95
TPSA117.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.78
LogP ≤ 59.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]-4-[2-(2-fluorophenoxy)ethoxy]-5-methoxybenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]-4-[2-(2-fluorophenoxy)ethoxy]-5-methoxybenzoic acid?
The IUPAC name of 3-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]-4-[2-(2-fluorophenoxy)ethoxy]-5-methoxybenzoic acid (CID 137376031) is 3-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]-4-[2-(2-fluorophenoxy)ethoxy]-5-methoxybenzoic acid.
What is the SMILES notation for 3-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]-4-[2-(2-fluorophenoxy)ethoxy]-5-methoxybenzoic acid?
The canonical SMILES for 3-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]-4-[2-(2-fluorophenoxy)ethoxy]-5-methoxybenzoic acid is COc1cc(C(=O)O)cc(N2CCCn3c(c(CCCOc4cc(C)c(Cl)c(C)c4)c4ccc(Cl)c(-c5c(C)nn(C)c5C)c43)C2=O)c1OCCOc1ccccc1F.
What is the InChIKey of 3-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]-4-[2-(2-fluorophenoxy)ethoxy]-5-methoxybenzoic acid?
The InChIKey is OLLFTUDVMWPXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H45Cl2FN4O7/c1-25-21-30(22-26(2)40(25)47)57-18-9-11-31-32-14-15-33(46)39(38-27(3)49-50(5)28(38)4)41(32)52-17-10-16-51(44(53)42(31)52)35-23-29(45(54)55)24-37(56-6)43(35)59-20-19-58-36-13-8-7-12-34(36)48/h7-8,12-15,21-24H,9-11,16-20H2,1-6H3,(H,54,55).
What are the key properties of 3-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]-4-[2-(2-fluorophenoxy)ethoxy]-5-methoxybenzoic acid?
3-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]-4-[2-(2-fluorophenoxy)ethoxy]-5-methoxybenzoic acid has a molecular weight of 843.78 g/mol, XLogP of 9.95, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]-4-[2-(2-fluorophenoxy)ethoxy]-5-methoxybenzoic acid is sourced from PubChem (CID 137376031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).