methyl 3-methoxy-4-[[5-[3-[[3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]-1-methylindol-5-yl]carbamoyloxy]propoxycarbonylamino]-1-methylindol-3-yl]methyl]benzoate

C43H44N4O10 — CID 59065563

IUPACmethyl 3-methoxy-4-[[5-[3-[[3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]-1-methylindol-5-yl]carbamoyloxy]propoxycarbonylamino]-1-methylindol-3-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2cn(C)c3ccc(NC(=O)OCCCOC(=O)Nc4ccc5c(c4)c(Cc4ccc(C(=O)OC)cc4OC)cn5C)cc23)c(OC)c1
InChIInChI=1S/C43H44N4O10/c1-46-24-30(18-26-8-10-28(40(48)54-5)20-38(26)52-3)34-22-32(12-14-36(34)46)44-42(50)56-16-7-17-57-43(51)45-33-13-15-37-35(23-33)31(25-47(37)2)19-27-9-11-29(41(49)55-6)21-39(27)53-4/h8-15,20-25H,7,16-19H2,1-6H3,(H,44,50)(H,45,51)
InChIKeyIHIFSKUQEYOPCI-UHFFFAOYSA-N
MW776.84 g/mol
LogP7.63
Rot. Bonds14

About methyl 3-methoxy-4-[[5-[3-[[3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]-1-methylindol-5-yl]carbamoyloxy]propoxycarbonylamino]-1-methylindol-3-yl]methyl]benzoate

methyl 3-methoxy-4-[[5-[3-[[3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]-1-methylindol-5-yl]carbamoyloxy]propoxycarbonylamino]-1-methylindol-3-yl]methyl]benzoate (PubChem CID 59065563) has the molecular formula C43H44N4O10 and a molecular weight of 776.84 g/mol. Its IUPAC name is methyl 3-methoxy-4-[[5-[3-[[3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]-1-methylindol-5-yl]carbamoyloxy]propoxycarbonylamino]-1-methylindol-3-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-methoxy-4-[[5-[3-[[3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]-1-methylindol-5-yl]carbamoyloxy]propoxycarbonylamino]-1-methylindol-3-yl]methyl]benzoate
PubChem CID59065563
Molecular FormulaC43H44N4O10
Molecular Weight776.84 g/mol
Exact Mass776.31
IUPAC Namemethyl 3-methoxy-4-[[5-[3-[[3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]-1-methylindol-5-yl]carbamoyloxy]propoxycarbonylamino]-1-methylindol-3-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2cn(C)c3ccc(NC(=O)OCCCOC(=O)Nc4ccc5c(c4)c(Cc4ccc(C(=O)OC)cc4OC)cn5C)cc23)c(OC)c1
InChIInChI=1S/C43H44N4O10/c1-46-24-30(18-26-8-10-28(40(48)54-5)20-38(26)52-3)34-22-32(12-14-36(34)46)44-42(50)56-16-7-17-57-43(51)45-33-13-15-37-35(23-33)31(25-47(37)2)19-27-9-11-29(41(49)55-6)21-39(27)53-4/h8-15,20-25H,7,16-19H2,1-6H3,(H,44,50)(H,45,51)
InChIKeyIHIFSKUQEYOPCI-UHFFFAOYSA-N
XLogP7.63
TPSA157.58 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500776.84
LogP ≤ 57.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 3-methoxy-4-[[1-methyl-5-(pentoxycarbonylamino)indol-3-yl]methyl]benzoate
CID 135051975
methyl 3-[(4-carbonochloridoyl-2-methoxyphenyl)methyl]-1-methylindole-5-carboxylate
CID 19011120
sodium;4-[[5-(cyclopentyloxycarbonylamino)-1-methylindol-3-yl]methyl]-3-methoxybenzoic acid;hydride
CID 173223115
methyl 4-[[5-(cyclopentyloxycarbonylamino)-1-(2-methoxyethyl)indol-3-yl]methyl]-3-methoxybenzoate
CID 23365888
diphenylcarbamoyl 4-[[5-(cyclopentyloxycarbonylamino)-1-methylindol-3-yl]methyl]-3-methoxybenzoate
CID 86743327
methyl 3-methoxy-4-[[1-methyl-5-(2-methyloctylcarbamoyl)indol-3-yl]methyl]benzoate
CID 10412800
methyl 4-[[5-(cyclopentyloxycarbonylamino)-1-(3-methylbutyl)indol-3-yl]methyl]-3-methoxybenzoate
CID 23365903
methyl 4-[[5-(cyclopentyloxycarbonylamino)-1-[(4-fluorophenyl)carbamoyl]indol-3-yl]methyl]-3-methoxybenzoate
CID 54525687
methyl 3-methoxy-4-[[1-methyl-5-[[1-(2,2,2-trifluoroethyl)cyclopropyl]methylcarbamoyl]indol-3-yl]methyl]benzoate
CID 10435588
methyl 3-methoxy-4-[[1-methyl-5-[2-(morpholine-4-carbonylamino)ethyl]indol-3-yl]methyl]benzoate
CID 19995010
calcium cyclopentyl N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindol-5-yl]carbamate
CID 23365845
potassium cyclopentyl N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindol-5-yl]carbamate
CID 11181062

Frequently Asked Questions

What is the IUPAC name of methyl 3-methoxy-4-[[5-[3-[[3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]-1-methylindol-5-yl]carbamoyloxy]propoxycarbonylamino]-1-methylindol-3-yl]methyl]benzoate?
The IUPAC name of methyl 3-methoxy-4-[[5-[3-[[3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]-1-methylindol-5-yl]carbamoyloxy]propoxycarbonylamino]-1-methylindol-3-yl]methyl]benzoate (CID 59065563) is methyl 3-methoxy-4-[[5-[3-[[3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]-1-methylindol-5-yl]carbamoyloxy]propoxycarbonylamino]-1-methylindol-3-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-methoxy-4-[[5-[3-[[3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]-1-methylindol-5-yl]carbamoyloxy]propoxycarbonylamino]-1-methylindol-3-yl]methyl]benzoate?
The canonical SMILES for methyl 3-methoxy-4-[[5-[3-[[3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]-1-methylindol-5-yl]carbamoyloxy]propoxycarbonylamino]-1-methylindol-3-yl]methyl]benzoate is COC(=O)c1ccc(Cc2cn(C)c3ccc(NC(=O)OCCCOC(=O)Nc4ccc5c(c4)c(Cc4ccc(C(=O)OC)cc4OC)cn5C)cc23)c(OC)c1.
What is the InChIKey of methyl 3-methoxy-4-[[5-[3-[[3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]-1-methylindol-5-yl]carbamoyloxy]propoxycarbonylamino]-1-methylindol-3-yl]methyl]benzoate?
The InChIKey is IHIFSKUQEYOPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44N4O10/c1-46-24-30(18-26-8-10-28(40(48)54-5)20-38(26)52-3)34-22-32(12-14-36(34)46)44-42(50)56-16-7-17-57-43(51)45-33-13-15-37-35(23-33)31(25-47(37)2)19-27-9-11-29(41(49)55-6)21-39(27)53-4/h8-15,20-25H,7,16-19H2,1-6H3,(H,44,50)(H,45,51).
What are the key properties of methyl 3-methoxy-4-[[5-[3-[[3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]-1-methylindol-5-yl]carbamoyloxy]propoxycarbonylamino]-1-methylindol-3-yl]methyl]benzoate?
methyl 3-methoxy-4-[[5-[3-[[3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]-1-methylindol-5-yl]carbamoyloxy]propoxycarbonylamino]-1-methylindol-3-yl]methyl]benzoate has a molecular weight of 776.84 g/mol, XLogP of 7.63, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methoxy-4-[[5-[3-[[3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]-1-methylindol-5-yl]carbamoyloxy]propoxycarbonylamino]-1-methylindol-3-yl]methyl]benzoate is sourced from PubChem (CID 59065563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).