ethyl 7-[5-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-3-(hydroxymethyl)-1H-pyrazol-4-yl]-6-methyl-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate;methane

C43H52N6O7S — CID 167696669

IUPACethyl 7-[5-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-3-(hydroxymethyl)-1H-pyrazol-4-yl]-6-methyl-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate;methane
SMILESC.CCOC(=O)c1[nH]c2c(-c3c(CO)n[nH]c3COc3ccc(N4CCN(S(=O)(=O)N(C)C)CC4)cc3)c(C)ccc2c1CCCOc1cccc2ccccc12
InChIInChI=1S/C42H48N6O7S.CH4/c1-5-53-42(50)41-33(13-9-25-54-37-14-8-11-29-10-6-7-12-32(29)37)34-20-15-28(2)38(40(34)43-41)39-35(26-49)44-45-36(39)27-55-31-18-16-30(17-19-31)47-21-23-48(24-22-47)56(51,52)46(3)4;/h6-8,10-12,14-20,43,49H,5,9,13,21-27H2,1-4H3,(H,44,45);1H4
InChIKeyXTIGTWBSDZHKQT-UHFFFAOYSA-N
MW796.99 g/mol
LogP6.84
Rot. Bonds15

About ethyl 7-[5-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-3-(hydroxymethyl)-1H-pyrazol-4-yl]-6-methyl-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate;methane

ethyl 7-[5-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-3-(hydroxymethyl)-1H-pyrazol-4-yl]-6-methyl-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate;methane (PubChem CID 167696669) has the molecular formula C43H52N6O7S and a molecular weight of 796.99 g/mol. Its IUPAC name is ethyl 7-[5-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-3-(hydroxymethyl)-1H-pyrazol-4-yl]-6-methyl-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate;methane.

Molecular Properties

Compound Nameethyl 7-[5-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-3-(hydroxymethyl)-1H-pyrazol-4-yl]-6-methyl-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate;methane
PubChem CID167696669
Molecular FormulaC43H52N6O7S
Molecular Weight796.99 g/mol
Exact Mass796.36
IUPAC Nameethyl 7-[5-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-3-(hydroxymethyl)-1H-pyrazol-4-yl]-6-methyl-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate;methane
SMILESC.CCOC(=O)c1[nH]c2c(-c3c(CO)n[nH]c3COc3ccc(N4CCN(S(=O)(=O)N(C)C)CC4)cc3)c(C)ccc2c1CCCOc1cccc2ccccc12
InChIInChI=1S/C42H48N6O7S.CH4/c1-5-53-42(50)41-33(13-9-25-54-37-14-8-11-29-10-6-7-12-32(29)37)34-20-15-28(2)38(40(34)43-41)39-35(26-49)44-45-36(39)27-55-31-18-16-30(17-19-31)47-21-23-48(24-22-47)56(51,52)46(3)4;/h6-8,10-12,14-20,43,49H,5,9,13,21-27H2,1-4H3,(H,44,45);1H4
InChIKeyXTIGTWBSDZHKQT-UHFFFAOYSA-N
XLogP6.84
TPSA153.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.99
LogP ≤ 56.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 ethyl 7-[5-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-3-(hydroxymethyl)-1H-pyrazol-4-yl]-6-methyl-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[5-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-3-(hydroxymethyl)-1H-pyrazol-4-yl]-6-methyl-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate;methane?
The IUPAC name of ethyl 7-[5-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-3-(hydroxymethyl)-1H-pyrazol-4-yl]-6-methyl-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate;methane (CID 167696669) is ethyl 7-[5-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-3-(hydroxymethyl)-1H-pyrazol-4-yl]-6-methyl-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate;methane.
What is the SMILES notation for ethyl 7-[5-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-3-(hydroxymethyl)-1H-pyrazol-4-yl]-6-methyl-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate;methane?
The canonical SMILES for ethyl 7-[5-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-3-(hydroxymethyl)-1H-pyrazol-4-yl]-6-methyl-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate;methane is C.CCOC(=O)c1[nH]c2c(-c3c(CO)n[nH]c3COc3ccc(N4CCN(S(=O)(=O)N(C)C)CC4)cc3)c(C)ccc2c1CCCOc1cccc2ccccc12.
What is the InChIKey of ethyl 7-[5-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-3-(hydroxymethyl)-1H-pyrazol-4-yl]-6-methyl-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate;methane?
The InChIKey is XTIGTWBSDZHKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N6O7S.CH4/c1-5-53-42(50)41-33(13-9-25-54-37-14-8-11-29-10-6-7-12-32(29)37)34-20-15-28(2)38(40(34)43-41)39-35(26-49)44-45-36(39)27-55-31-18-16-30(17-19-31)47-21-23-48(24-22-47)56(51,52)46(3)4;/h6-8,10-12,14-20,43,49H,5,9,13,21-27H2,1-4H3,(H,44,45);1H4.
What are the key properties of ethyl 7-[5-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-3-(hydroxymethyl)-1H-pyrazol-4-yl]-6-methyl-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate;methane?
ethyl 7-[5-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-3-(hydroxymethyl)-1H-pyrazol-4-yl]-6-methyl-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate;methane has a molecular weight of 796.99 g/mol, XLogP of 6.84, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[5-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-3-(hydroxymethyl)-1H-pyrazol-4-yl]-6-methyl-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate;methane is sourced from PubChem (CID 167696669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).