methyl 3-methoxy-4-[[1-methyl-5-(pentoxycarbonylamino)indol-3-yl]methyl]benzoate

C25H30N2O5 — CID 135051975

IUPACmethyl 3-methoxy-4-[[1-methyl-5-(pentoxycarbonylamino)indol-3-yl]methyl]benzoate
SMILESCCCCCOC(=O)Nc1ccc2c(c1)c(Cc1ccc(C(=O)OC)cc1OC)cn2C
InChIInChI=1S/C25H30N2O5/c1-5-6-7-12-32-25(29)26-20-10-11-22-21(15-20)19(16-27(22)2)13-17-8-9-18(24(28)31-4)14-23(17)30-3/h8-11,14-16H,5-7,12-13H2,1-4H3,(H,26,29)
InChIKeyXHRCQAKCYQBRPX-UHFFFAOYSA-N
MW438.52 g/mol
LogP5.30
Rot. Bonds9

About methyl 3-methoxy-4-[[1-methyl-5-(pentoxycarbonylamino)indol-3-yl]methyl]benzoate

methyl 3-methoxy-4-[[1-methyl-5-(pentoxycarbonylamino)indol-3-yl]methyl]benzoate (PubChem CID 135051975) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is methyl 3-methoxy-4-[[1-methyl-5-(pentoxycarbonylamino)indol-3-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-methoxy-4-[[1-methyl-5-(pentoxycarbonylamino)indol-3-yl]methyl]benzoate
PubChem CID135051975
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Namemethyl 3-methoxy-4-[[1-methyl-5-(pentoxycarbonylamino)indol-3-yl]methyl]benzoate
SMILESCCCCCOC(=O)Nc1ccc2c(c1)c(Cc1ccc(C(=O)OC)cc1OC)cn2C
InChIInChI=1S/C25H30N2O5/c1-5-6-7-12-32-25(29)26-20-10-11-22-21(15-20)19(16-27(22)2)13-17-8-9-18(24(28)31-4)14-23(17)30-3/h8-11,14-16H,5-7,12-13H2,1-4H3,(H,26,29)
InChIKeyXHRCQAKCYQBRPX-UHFFFAOYSA-N
XLogP5.30
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.52
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
methyl 3-[(4-carbonochloridoyl-2-methoxyphenyl)methyl]-1-methylindole-5-carboxylate
CID 19011120
methyl 3-methoxy-4-[[1-methyl-5-(2-methyloctylcarbamoyl)indol-3-yl]methyl]benzoate
CID 10412800
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
4-[[1-benzyl-5-(hexanoylamino)indol-3-yl]methyl]-3-methoxybenzoic acid
CID 14626839
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
3-methoxy-4-[[1-methyl-5-(2-methylpentylcarbamoyl)indol-3-yl]methyl]benzoic acid
CID 10002359
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

Frequently Asked Questions

What is the IUPAC name of methyl 3-methoxy-4-[[1-methyl-5-(pentoxycarbonylamino)indol-3-yl]methyl]benzoate?
The IUPAC name of methyl 3-methoxy-4-[[1-methyl-5-(pentoxycarbonylamino)indol-3-yl]methyl]benzoate (CID 135051975) is methyl 3-methoxy-4-[[1-methyl-5-(pentoxycarbonylamino)indol-3-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-methoxy-4-[[1-methyl-5-(pentoxycarbonylamino)indol-3-yl]methyl]benzoate?
The canonical SMILES for methyl 3-methoxy-4-[[1-methyl-5-(pentoxycarbonylamino)indol-3-yl]methyl]benzoate is CCCCCOC(=O)Nc1ccc2c(c1)c(Cc1ccc(C(=O)OC)cc1OC)cn2C.
What is the InChIKey of methyl 3-methoxy-4-[[1-methyl-5-(pentoxycarbonylamino)indol-3-yl]methyl]benzoate?
The InChIKey is XHRCQAKCYQBRPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O5/c1-5-6-7-12-32-25(29)26-20-10-11-22-21(15-20)19(16-27(22)2)13-17-8-9-18(24(28)31-4)14-23(17)30-3/h8-11,14-16H,5-7,12-13H2,1-4H3,(H,26,29).
What are the key properties of methyl 3-methoxy-4-[[1-methyl-5-(pentoxycarbonylamino)indol-3-yl]methyl]benzoate?
methyl 3-methoxy-4-[[1-methyl-5-(pentoxycarbonylamino)indol-3-yl]methyl]benzoate has a molecular weight of 438.52 g/mol, XLogP of 5.30, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methoxy-4-[[1-methyl-5-(pentoxycarbonylamino)indol-3-yl]methyl]benzoate is sourced from PubChem (CID 135051975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).