7-[5-[[4-(4-ethylsulfonylpiperazin-1-yl)phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid

C46H54N6O7S — CID 118734958

IUPAC7-[5-[[4-(4-ethylsulfonylpiperazin-1-yl)phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid
SMILESCCS(=O)(=O)N1CCN(c2ccc(OCc3c(-c4cccc5c(CCCOc6cccc7ccccc67)c(C(=O)O)n(CCN6CCOCC6)c45)c(C)nn3C)cc2)CC1
InChIInChI=1S/C46H54N6O7S/c1-4-60(55,56)51-24-22-50(23-25-51)35-17-19-36(20-18-35)59-32-41-43(33(2)47-48(41)3)40-14-8-13-38-39(15-9-29-58-42-16-7-11-34-10-5-6-12-37(34)42)45(46(53)54)52(44(38)40)26-21-49-27-30-57-31-28-49/h5-8,10-14,16-20H,4,9,15,21-32H2,1-3H3,(H,53,54)
InChIKeyNIASFYVUSHCJAL-UHFFFAOYSA-N
MW835.04 g/mol
LogP6.60
Rot. Bonds16

About 7-[5-[[4-(4-ethylsulfonylpiperazin-1-yl)phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid

7-[5-[[4-(4-ethylsulfonylpiperazin-1-yl)phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid (PubChem CID 118734958) has the molecular formula C46H54N6O7S and a molecular weight of 835.04 g/mol. Its IUPAC name is 7-[5-[[4-(4-ethylsulfonylpiperazin-1-yl)phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name7-[5-[[4-(4-ethylsulfonylpiperazin-1-yl)phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid
PubChem CID118734958
Molecular FormulaC46H54N6O7S
Molecular Weight835.04 g/mol
Exact Mass834.38
IUPAC Name7-[5-[[4-(4-ethylsulfonylpiperazin-1-yl)phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid
SMILESCCS(=O)(=O)N1CCN(c2ccc(OCc3c(-c4cccc5c(CCCOc6cccc7ccccc67)c(C(=O)O)n(CCN6CCOCC6)c45)c(C)nn3C)cc2)CC1
InChIInChI=1S/C46H54N6O7S/c1-4-60(55,56)51-24-22-50(23-25-51)35-17-19-36(20-18-35)59-32-41-43(33(2)47-48(41)3)40-14-8-13-38-39(15-9-29-58-42-16-7-11-34-10-5-6-12-37(34)42)45(46(53)54)52(44(38)40)26-21-49-27-30-57-31-28-49/h5-8,10-14,16-20H,4,9,15,21-32H2,1-3H3,(H,53,54)
InChIKeyNIASFYVUSHCJAL-UHFFFAOYSA-N
XLogP6.60
TPSA131.60 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500835.04
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7-[5-[[4-(4-ethylsulfonylpiperazin-1-yl)phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[5-[[4-(4-ethylsulfonylpiperazin-1-yl)phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid?
The IUPAC name of 7-[5-[[4-(4-ethylsulfonylpiperazin-1-yl)phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid (CID 118734958) is 7-[5-[[4-(4-ethylsulfonylpiperazin-1-yl)phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid.
What is the SMILES notation for 7-[5-[[4-(4-ethylsulfonylpiperazin-1-yl)phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid?
The canonical SMILES for 7-[5-[[4-(4-ethylsulfonylpiperazin-1-yl)phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid is CCS(=O)(=O)N1CCN(c2ccc(OCc3c(-c4cccc5c(CCCOc6cccc7ccccc67)c(C(=O)O)n(CCN6CCOCC6)c45)c(C)nn3C)cc2)CC1.
What is the InChIKey of 7-[5-[[4-(4-ethylsulfonylpiperazin-1-yl)phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid?
The InChIKey is NIASFYVUSHCJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54N6O7S/c1-4-60(55,56)51-24-22-50(23-25-51)35-17-19-36(20-18-35)59-32-41-43(33(2)47-48(41)3)40-14-8-13-38-39(15-9-29-58-42-16-7-11-34-10-5-6-12-37(34)42)45(46(53)54)52(44(38)40)26-21-49-27-30-57-31-28-49/h5-8,10-14,16-20H,4,9,15,21-32H2,1-3H3,(H,53,54).
What are the key properties of 7-[5-[[4-(4-ethylsulfonylpiperazin-1-yl)phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid?
7-[5-[[4-(4-ethylsulfonylpiperazin-1-yl)phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid has a molecular weight of 835.04 g/mol, XLogP of 6.60, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[[4-(4-ethylsulfonylpiperazin-1-yl)phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid is sourced from PubChem (CID 118734958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).