ethane;7-[5-[[4-[1-[ethyl(methyl)amino]oxy-1-methyl-1,2,5-thiadiazepan-5-yl]phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid

C50H67N7O6S — CID 145388189

IUPACethane;7-[5-[[4-[1-[ethyl(methyl)amino]oxy-1-methyl-1,2,5-thiadiazepan-5-yl]phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid
SMILESCC.CCN(C)OS1(C)CCN(c2ccc(OCc3c(-c4cccc5c(CCCOc6cccc7ccccc67)c(C(=O)O)n(CCN6CCOCC6)c45)c(C)nn3C)cc2)CCN1
InChIInChI=1S/C48H61N7O6S.C2H6/c1-6-51(3)61-62(5)33-29-54(24-23-49-62)37-19-21-38(22-20-37)60-34-43-45(35(2)50-52(43)4)42-16-10-15-40-41(17-11-30-59-44-18-9-13-36-12-7-8-14-39(36)44)47(48(56)57)55(46(40)42)26-25-53-27-31-58-32-28-53;1-2/h7-10,12-16,18-22,49H,6,11,17,23-34H2,1-5H3,(H,56,57);1-2H3
InChIKeyHEUJPNXOUHJZSD-UHFFFAOYSA-N
MW894.20 g/mol
LogP8.71
Rot. Bonds17

About ethane;7-[5-[[4-[1-[ethyl(methyl)amino]oxy-1-methyl-1,2,5-thiadiazepan-5-yl]phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid

ethane;7-[5-[[4-[1-[ethyl(methyl)amino]oxy-1-methyl-1,2,5-thiadiazepan-5-yl]phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid (PubChem CID 145388189) has the molecular formula C50H67N7O6S and a molecular weight of 894.20 g/mol. Its IUPAC name is ethane;7-[5-[[4-[1-[ethyl(methyl)amino]oxy-1-methyl-1,2,5-thiadiazepan-5-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 Nameethane;7-[5-[[4-[1-[ethyl(methyl)amino]oxy-1-methyl-1,2,5-thiadiazepan-5-yl]phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid
PubChem CID145388189
Molecular FormulaC50H67N7O6S
Molecular Weight894.20 g/mol
Exact Mass893.49
IUPAC Nameethane;7-[5-[[4-[1-[ethyl(methyl)amino]oxy-1-methyl-1,2,5-thiadiazepan-5-yl]phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid
SMILESCC.CCN(C)OS1(C)CCN(c2ccc(OCc3c(-c4cccc5c(CCCOc6cccc7ccccc67)c(C(=O)O)n(CCN6CCOCC6)c45)c(C)nn3C)cc2)CCN1
InChIInChI=1S/C48H61N7O6S.C2H6/c1-6-51(3)61-62(5)33-29-54(24-23-49-62)37-19-21-38(22-20-37)60-34-43-45(35(2)50-52(43)4)42-16-10-15-40-41(17-11-30-59-44-18-9-13-36-12-7-8-14-39(36)44)47(48(56)57)55(46(40)42)26-25-53-27-31-58-32-28-53;1-2/h7-10,12-16,18-22,49H,6,11,17,23-34H2,1-5H3,(H,56,57);1-2H3
InChIKeyHEUJPNXOUHJZSD-UHFFFAOYSA-N
XLogP8.71
TPSA118.72 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500894.20
LogP ≤ 58.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethane;7-[5-[[4-[1-[ethyl(methyl)amino]oxy-1-methyl-1,2,5-thiadiazepan-5-yl]phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;7-[5-[[4-[1-[ethyl(methyl)amino]oxy-1-methyl-1,2,5-thiadiazepan-5-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 ethane;7-[5-[[4-[1-[ethyl(methyl)amino]oxy-1-methyl-1,2,5-thiadiazepan-5-yl]phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid (CID 145388189) is ethane;7-[5-[[4-[1-[ethyl(methyl)amino]oxy-1-methyl-1,2,5-thiadiazepan-5-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 ethane;7-[5-[[4-[1-[ethyl(methyl)amino]oxy-1-methyl-1,2,5-thiadiazepan-5-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 ethane;7-[5-[[4-[1-[ethyl(methyl)amino]oxy-1-methyl-1,2,5-thiadiazepan-5-yl]phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid is CC.CCN(C)OS1(C)CCN(c2ccc(OCc3c(-c4cccc5c(CCCOc6cccc7ccccc67)c(C(=O)O)n(CCN6CCOCC6)c45)c(C)nn3C)cc2)CCN1.
What is the InChIKey of ethane;7-[5-[[4-[1-[ethyl(methyl)amino]oxy-1-methyl-1,2,5-thiadiazepan-5-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 HEUJPNXOUHJZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H61N7O6S.C2H6/c1-6-51(3)61-62(5)33-29-54(24-23-49-62)37-19-21-38(22-20-37)60-34-43-45(35(2)50-52(43)4)42-16-10-15-40-41(17-11-30-59-44-18-9-13-36-12-7-8-14-39(36)44)47(48(56)57)55(46(40)42)26-25-53-27-31-58-32-28-53;1-2/h7-10,12-16,18-22,49H,6,11,17,23-34H2,1-5H3,(H,56,57);1-2H3.
What are the key properties of ethane;7-[5-[[4-[1-[ethyl(methyl)amino]oxy-1-methyl-1,2,5-thiadiazepan-5-yl]phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid?
ethane;7-[5-[[4-[1-[ethyl(methyl)amino]oxy-1-methyl-1,2,5-thiadiazepan-5-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 894.20 g/mol, XLogP of 8.71, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;7-[5-[[4-[1-[ethyl(methyl)amino]oxy-1-methyl-1,2,5-thiadiazepan-5-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 145388189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).