methyl 4-[2-[5-[1-hydroxy-2-(propylcarbamoyl)butyl]-1-propylindol-3-yl]ethyl]-3-methoxybenzoate

C30H40N2O5 — CID 67834963

IUPACmethyl 4-[2-[5-[1-hydroxy-2-(propylcarbamoyl)butyl]-1-propylindol-3-yl]ethyl]-3-methoxybenzoate
SMILESCCCNC(=O)C(CC)C(O)c1ccc2c(c1)c(CCc1ccc(C(=O)OC)cc1OC)cn2CCC
InChIInChI=1S/C30H40N2O5/c1-6-15-31-29(34)24(8-3)28(33)21-13-14-26-25(17-21)23(19-32(26)16-7-2)12-10-20-9-11-22(30(35)37-5)18-27(20)36-4/h9,11,13-14,17-19,24,28,33H,6-8,10,12,15-16H2,1-5H3,(H,31,34)
InChIKeySRJZACUGOABFLM-UHFFFAOYSA-N
MW508.66 g/mol
LogP5.22
Rot. Bonds13

About methyl 4-[2-[5-[1-hydroxy-2-(propylcarbamoyl)butyl]-1-propylindol-3-yl]ethyl]-3-methoxybenzoate

methyl 4-[2-[5-[1-hydroxy-2-(propylcarbamoyl)butyl]-1-propylindol-3-yl]ethyl]-3-methoxybenzoate (PubChem CID 67834963) has the molecular formula C30H40N2O5 and a molecular weight of 508.66 g/mol. Its IUPAC name is methyl 4-[2-[5-[1-hydroxy-2-(propylcarbamoyl)butyl]-1-propylindol-3-yl]ethyl]-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[2-[5-[1-hydroxy-2-(propylcarbamoyl)butyl]-1-propylindol-3-yl]ethyl]-3-methoxybenzoate
PubChem CID67834963
Molecular FormulaC30H40N2O5
Molecular Weight508.66 g/mol
Exact Mass508.29
IUPAC Namemethyl 4-[2-[5-[1-hydroxy-2-(propylcarbamoyl)butyl]-1-propylindol-3-yl]ethyl]-3-methoxybenzoate
SMILESCCCNC(=O)C(CC)C(O)c1ccc2c(c1)c(CCc1ccc(C(=O)OC)cc1OC)cn2CCC
InChIInChI=1S/C30H40N2O5/c1-6-15-31-29(34)24(8-3)28(33)21-13-14-26-25(17-21)23(19-32(26)16-7-2)12-10-20-9-11-22(30(35)37-5)18-27(20)36-4/h9,11,13-14,17-19,24,28,33H,6-8,10,12,15-16H2,1-5H3,(H,31,34)
InChIKeySRJZACUGOABFLM-UHFFFAOYSA-N
XLogP5.22
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.66
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[2-[5-[1-hydroxy-2-(propylcarbamoyl)butyl]-1-propylindol-3-yl]ethyl]-3-methoxybenzoate with MolForge

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Related Compounds

2-[hydroxy-[3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]-1-propylindol-5-yl]methyl]butanoic acid
CID 19870602
methyl 3-methoxy-4-[[5-[4-oxo-4-(propylamino)butyl]-1-propylindol-3-yl]methyl]benzoate
CID 14882666
methyl 4-[[5-[hydroxy-(1-methyl-2-oxopyrrolidin-3-yl)methyl]-1-propylindol-3-yl]methyl]-3-methoxybenzoate
CID 57102493
methyl 3-methoxy-4-[[5-(2-methylpropylcarbamoyl)-1-propylindol-3-yl]methyl]benzoate
CID 10071716
3-methoxy-4-[[5-[(2S)-2-methyl-3-oxo-3-(propylamino)propyl]-1-propylindol-3-yl]methyl]benzoic acid
CID 67835013
methyl 4-[[5-[4-(dimethylamino)-4-oxobut-1-enyl]-1-propylindol-3-yl]methyl]-3-methoxybenzoate
CID 67834722
2-[3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]-1-propylindol-5-yl]-5-oxooxolane-3-carboxylic acid
CID 19870632
3-[3-[2-(4-methoxycarbonylphenoxy)ethyl]-1-propylindol-5-yl]propanoic acid
CID 70374520
methyl 1-(2-cyanoethyl)-3-(2-phenylethyl)indole-5-carboxylate
CID 139537377
3-methoxy-4-[[5-[1-(2-oxopiperidin-3-yl)ethyl]-1-propylindol-3-yl]methyl]benzoic acid
CID 67869249
methyl 3-[(4-carbonochloridoyl-2-methoxyphenyl)methyl]-1-methylindole-5-carboxylate
CID 19011120
methyl 4-[3-[[2-(6-amino-3-pyridinyl)-2-hydroxyacetyl]amino]propyl]-3-methoxybenzoate
CID 19851912

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[5-[1-hydroxy-2-(propylcarbamoyl)butyl]-1-propylindol-3-yl]ethyl]-3-methoxybenzoate?
The IUPAC name of methyl 4-[2-[5-[1-hydroxy-2-(propylcarbamoyl)butyl]-1-propylindol-3-yl]ethyl]-3-methoxybenzoate (CID 67834963) is methyl 4-[2-[5-[1-hydroxy-2-(propylcarbamoyl)butyl]-1-propylindol-3-yl]ethyl]-3-methoxybenzoate.
What is the SMILES notation for methyl 4-[2-[5-[1-hydroxy-2-(propylcarbamoyl)butyl]-1-propylindol-3-yl]ethyl]-3-methoxybenzoate?
The canonical SMILES for methyl 4-[2-[5-[1-hydroxy-2-(propylcarbamoyl)butyl]-1-propylindol-3-yl]ethyl]-3-methoxybenzoate is CCCNC(=O)C(CC)C(O)c1ccc2c(c1)c(CCc1ccc(C(=O)OC)cc1OC)cn2CCC.
What is the InChIKey of methyl 4-[2-[5-[1-hydroxy-2-(propylcarbamoyl)butyl]-1-propylindol-3-yl]ethyl]-3-methoxybenzoate?
The InChIKey is SRJZACUGOABFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O5/c1-6-15-31-29(34)24(8-3)28(33)21-13-14-26-25(17-21)23(19-32(26)16-7-2)12-10-20-9-11-22(30(35)37-5)18-27(20)36-4/h9,11,13-14,17-19,24,28,33H,6-8,10,12,15-16H2,1-5H3,(H,31,34).
What are the key properties of methyl 4-[2-[5-[1-hydroxy-2-(propylcarbamoyl)butyl]-1-propylindol-3-yl]ethyl]-3-methoxybenzoate?
methyl 4-[2-[5-[1-hydroxy-2-(propylcarbamoyl)butyl]-1-propylindol-3-yl]ethyl]-3-methoxybenzoate has a molecular weight of 508.66 g/mol, XLogP of 5.22, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[5-[1-hydroxy-2-(propylcarbamoyl)butyl]-1-propylindol-3-yl]ethyl]-3-methoxybenzoate is sourced from PubChem (CID 67834963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).