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

C47H56N6O7S — CID 118734959

IUPAC7-[1,3-dimethyl-5-[[4-(4-propylsulfonylpiperazin-1-yl)phenoxy]methyl]pyrazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid
SMILESCCCS(=O)(=O)N1CCN(c2ccc(OCc3c(-c4cccc5c(CCCOc6cccc7ccccc67)c(C(=O)O)n(CCN6CCOCC6)c45)c(C)nn3C)cc2)CC1
InChIInChI=1S/C47H56N6O7S/c1-4-32-61(56,57)52-24-22-51(23-25-52)36-17-19-37(20-18-36)60-33-42-44(34(2)48-49(42)3)41-14-8-13-39-40(15-9-29-59-43-16-7-11-35-10-5-6-12-38(35)43)46(47(54)55)53(45(39)41)26-21-50-27-30-58-31-28-50/h5-8,10-14,16-20H,4,9,15,21-33H2,1-3H3,(H,54,55)
InChIKeyWQKFREHFWILTPV-UHFFFAOYSA-N
MW849.07 g/mol
LogP6.99
Rot. Bonds17

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

7-[1,3-dimethyl-5-[[4-(4-propylsulfonylpiperazin-1-yl)phenoxy]methyl]pyrazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid (PubChem CID 118734959) has the molecular formula C47H56N6O7S and a molecular weight of 849.07 g/mol. Its IUPAC name is 7-[1,3-dimethyl-5-[[4-(4-propylsulfonylpiperazin-1-yl)phenoxy]methyl]pyrazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name7-[1,3-dimethyl-5-[[4-(4-propylsulfonylpiperazin-1-yl)phenoxy]methyl]pyrazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid
PubChem CID118734959
Molecular FormulaC47H56N6O7S
Molecular Weight849.07 g/mol
Exact Mass848.39
IUPAC Name7-[1,3-dimethyl-5-[[4-(4-propylsulfonylpiperazin-1-yl)phenoxy]methyl]pyrazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid
SMILESCCCS(=O)(=O)N1CCN(c2ccc(OCc3c(-c4cccc5c(CCCOc6cccc7ccccc67)c(C(=O)O)n(CCN6CCOCC6)c45)c(C)nn3C)cc2)CC1
InChIInChI=1S/C47H56N6O7S/c1-4-32-61(56,57)52-24-22-51(23-25-52)36-17-19-37(20-18-36)60-33-42-44(34(2)48-49(42)3)41-14-8-13-39-40(15-9-29-59-43-16-7-11-35-10-5-6-12-38(35)43)46(47(54)55)53(45(39)41)26-21-50-27-30-58-31-28-50/h5-8,10-14,16-20H,4,9,15,21-33H2,1-3H3,(H,54,55)
InChIKeyWQKFREHFWILTPV-UHFFFAOYSA-N
XLogP6.99
TPSA131.60 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500849.07
LogP ≤ 56.99
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'}

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Frequently Asked Questions

What is the IUPAC name of 7-[1,3-dimethyl-5-[[4-(4-propylsulfonylpiperazin-1-yl)phenoxy]methyl]pyrazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid?
The IUPAC name of 7-[1,3-dimethyl-5-[[4-(4-propylsulfonylpiperazin-1-yl)phenoxy]methyl]pyrazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid (CID 118734959) is 7-[1,3-dimethyl-5-[[4-(4-propylsulfonylpiperazin-1-yl)phenoxy]methyl]pyrazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid.
What is the SMILES notation for 7-[1,3-dimethyl-5-[[4-(4-propylsulfonylpiperazin-1-yl)phenoxy]methyl]pyrazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid?
The canonical SMILES for 7-[1,3-dimethyl-5-[[4-(4-propylsulfonylpiperazin-1-yl)phenoxy]methyl]pyrazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid is CCCS(=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-[1,3-dimethyl-5-[[4-(4-propylsulfonylpiperazin-1-yl)phenoxy]methyl]pyrazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid?
The InChIKey is WQKFREHFWILTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H56N6O7S/c1-4-32-61(56,57)52-24-22-51(23-25-52)36-17-19-37(20-18-36)60-33-42-44(34(2)48-49(42)3)41-14-8-13-39-40(15-9-29-59-43-16-7-11-35-10-5-6-12-38(35)43)46(47(54)55)53(45(39)41)26-21-50-27-30-58-31-28-50/h5-8,10-14,16-20H,4,9,15,21-33H2,1-3H3,(H,54,55).
What are the key properties of 7-[1,3-dimethyl-5-[[4-(4-propylsulfonylpiperazin-1-yl)phenoxy]methyl]pyrazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid?
7-[1,3-dimethyl-5-[[4-(4-propylsulfonylpiperazin-1-yl)phenoxy]methyl]pyrazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid has a molecular weight of 849.07 g/mol, XLogP of 6.99, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1,3-dimethyl-5-[[4-(4-propylsulfonylpiperazin-1-yl)phenoxy]methyl]pyrazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid is sourced from PubChem (CID 118734959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).