ethyl 7-[1-methyl-3-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenoxy]methyl]-5-(prop-2-enoxymethyl)pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate

C48H55N5O7 — CID 153463132

IUPACethyl 7-[1-methyl-3-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenoxy]methyl]-5-(prop-2-enoxymethyl)pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate
SMILESC=CCOCc1c(-c2cccc3c(CCCOc4cccc5ccccc45)c(C(=O)OCC)[nH]c23)c(COc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)nn1C
InChIInChI=1S/C48H55N5O7/c1-7-29-56-32-41-43(40(50-51(41)6)31-59-35-23-21-34(22-24-35)52-25-27-53(28-26-52)47(55)60-48(3,4)5)39-18-12-17-37-38(45(49-44(37)39)46(54)57-8-2)19-13-30-58-42-20-11-15-33-14-9-10-16-36(33)42/h7,9-12,14-18,20-24,49H,1,8,13,19,25-32H2,2-6H3
InChIKeyLLYWKRPAUAVGNZ-UHFFFAOYSA-N
MW814.00 g/mol
LogP9.25
Rot. Bonds16

About ethyl 7-[1-methyl-3-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenoxy]methyl]-5-(prop-2-enoxymethyl)pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate

ethyl 7-[1-methyl-3-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenoxy]methyl]-5-(prop-2-enoxymethyl)pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate (PubChem CID 153463132) has the molecular formula C48H55N5O7 and a molecular weight of 814.00 g/mol. Its IUPAC name is ethyl 7-[1-methyl-3-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenoxy]methyl]-5-(prop-2-enoxymethyl)pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-[1-methyl-3-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenoxy]methyl]-5-(prop-2-enoxymethyl)pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate
PubChem CID153463132
Molecular FormulaC48H55N5O7
Molecular Weight814.00 g/mol
Exact Mass813.41
IUPAC Nameethyl 7-[1-methyl-3-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenoxy]methyl]-5-(prop-2-enoxymethyl)pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate
SMILESC=CCOCc1c(-c2cccc3c(CCCOc4cccc5ccccc45)c(C(=O)OCC)[nH]c23)c(COc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)nn1C
InChIInChI=1S/C48H55N5O7/c1-7-29-56-32-41-43(40(50-51(41)6)31-59-35-23-21-34(22-24-35)52-25-27-53(28-26-52)47(55)60-48(3,4)5)39-18-12-17-37-38(45(49-44(37)39)46(54)57-8-2)19-13-30-58-42-20-11-15-33-14-9-10-16-36(33)42/h7,9-12,14-18,20-24,49H,1,8,13,19,25-32H2,2-6H3
InChIKeyLLYWKRPAUAVGNZ-UHFFFAOYSA-N
XLogP9.25
TPSA120.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.00
LogP ≤ 59.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 7-[1-methyl-3-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenoxy]methyl]-5-(prop-2-enoxymethyl)pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[1-methyl-3-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenoxy]methyl]-5-(prop-2-enoxymethyl)pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate?
The IUPAC name of ethyl 7-[1-methyl-3-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenoxy]methyl]-5-(prop-2-enoxymethyl)pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate (CID 153463132) is ethyl 7-[1-methyl-3-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenoxy]methyl]-5-(prop-2-enoxymethyl)pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 7-[1-methyl-3-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenoxy]methyl]-5-(prop-2-enoxymethyl)pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 7-[1-methyl-3-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenoxy]methyl]-5-(prop-2-enoxymethyl)pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate is C=CCOCc1c(-c2cccc3c(CCCOc4cccc5ccccc45)c(C(=O)OCC)[nH]c23)c(COc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)nn1C.
What is the InChIKey of ethyl 7-[1-methyl-3-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenoxy]methyl]-5-(prop-2-enoxymethyl)pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate?
The InChIKey is LLYWKRPAUAVGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H55N5O7/c1-7-29-56-32-41-43(40(50-51(41)6)31-59-35-23-21-34(22-24-35)52-25-27-53(28-26-52)47(55)60-48(3,4)5)39-18-12-17-37-38(45(49-44(37)39)46(54)57-8-2)19-13-30-58-42-20-11-15-33-14-9-10-16-36(33)42/h7,9-12,14-18,20-24,49H,1,8,13,19,25-32H2,2-6H3.
What are the key properties of ethyl 7-[1-methyl-3-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenoxy]methyl]-5-(prop-2-enoxymethyl)pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate?
ethyl 7-[1-methyl-3-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenoxy]methyl]-5-(prop-2-enoxymethyl)pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate has a molecular weight of 814.00 g/mol, XLogP of 9.25, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[1-methyl-3-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenoxy]methyl]-5-(prop-2-enoxymethyl)pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate is sourced from PubChem (CID 153463132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).