methyl 4-[[5-[4-(dimethylamino)-4-oxobut-1-enyl]-1-propylindol-3-yl]methyl]-3-methoxybenzoate

C27H32N2O4 — CID 67834722

IUPACmethyl 4-[[5-[4-(dimethylamino)-4-oxobut-1-enyl]-1-propylindol-3-yl]methyl]-3-methoxybenzoate
SMILESCCCn1cc(Cc2ccc(C(=O)OC)cc2OC)c2cc(C=CCC(=O)N(C)C)ccc21
InChIInChI=1S/C27H32N2O4/c1-6-14-29-18-22(16-20-11-12-21(27(31)33-5)17-25(20)32-4)23-15-19(10-13-24(23)29)8-7-9-26(30)28(2)3/h7-8,10-13,15,17-18H,6,9,14,16H2,1-5H3
InChIKeyBDBPNRNNVMTQNV-UHFFFAOYSA-N
MW448.56 g/mol
LogP4.93
Rot. Bonds9

About methyl 4-[[5-[4-(dimethylamino)-4-oxobut-1-enyl]-1-propylindol-3-yl]methyl]-3-methoxybenzoate

methyl 4-[[5-[4-(dimethylamino)-4-oxobut-1-enyl]-1-propylindol-3-yl]methyl]-3-methoxybenzoate (PubChem CID 67834722) has the molecular formula C27H32N2O4 and a molecular weight of 448.56 g/mol. Its IUPAC name is methyl 4-[[5-[4-(dimethylamino)-4-oxobut-1-enyl]-1-propylindol-3-yl]methyl]-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[[5-[4-(dimethylamino)-4-oxobut-1-enyl]-1-propylindol-3-yl]methyl]-3-methoxybenzoate
PubChem CID67834722
Molecular FormulaC27H32N2O4
Molecular Weight448.56 g/mol
Exact Mass448.24
IUPAC Namemethyl 4-[[5-[4-(dimethylamino)-4-oxobut-1-enyl]-1-propylindol-3-yl]methyl]-3-methoxybenzoate
SMILESCCCn1cc(Cc2ccc(C(=O)OC)cc2OC)c2cc(C=CCC(=O)N(C)C)ccc21
InChIInChI=1S/C27H32N2O4/c1-6-14-29-18-22(16-20-11-12-21(27(31)33-5)17-25(20)32-4)23-15-19(10-13-24(23)29)8-7-9-26(30)28(2)3/h7-8,10-13,15,17-18H,6,9,14,16H2,1-5H3
InChIKeyBDBPNRNNVMTQNV-UHFFFAOYSA-N
XLogP4.93
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[5-[4-(dimethylamino)-4-oxobut-1-enyl]-1-propylindol-3-yl]methyl]-3-methoxybenzoate with MolForge

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Related Compounds

methyl 3-methoxy-4-[[5-(2-methylpropylcarbamoyl)-1-propylindol-3-yl]methyl]benzoate
CID 10071716
methyl 3-methoxy-4-[[5-[4-oxo-4-(propylamino)butyl]-1-propylindol-3-yl]methyl]benzoate
CID 14882666
2-[hydroxy-[3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]-1-propylindol-5-yl]methyl]butanoic acid
CID 19870602
methyl 4-[[7-[5-(dimethylamino)-5-oxopent-1-enyl]naphthalen-1-yl]methyl]-3-methoxybenzoate
CID 54134676
2-[3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]-1-propylindol-5-yl]-5-oxooxolane-3-carboxylic acid
CID 19870632
methyl 4-[[5-[hydroxy-(1-methyl-2-oxopyrrolidin-3-yl)methyl]-1-propylindol-3-yl]methyl]-3-methoxybenzoate
CID 57102493
methyl 4-[[5-amino-1-(cyclopropylmethyl)indol-3-yl]methyl]-3-methoxybenzoate
CID 23365878
methyl 3-methoxy-4-[[5-nitro-1-[(E)-3-pyridin-2-ylprop-2-enyl]indol-3-yl]methyl]benzoate
CID 19010474
methyl 3-[(4-carbonochloridoyl-2-methoxyphenyl)methyl]-1-methylindole-5-carboxylate
CID 19011120
methyl 3-methoxy-4-[[5-nitro-1-[(E)-3-quinolin-2-ylprop-2-enyl]indol-3-yl]methyl]benzoate
CID 19010483
3-methoxy-4-[[5-[(2S)-2-methyl-3-oxo-3-(propylamino)propyl]-1-propylindol-3-yl]methyl]benzoic acid
CID 67835013
methyl 4-[2-[5-[1-hydroxy-2-(propylcarbamoyl)butyl]-1-propylindol-3-yl]ethyl]-3-methoxybenzoate
CID 67834963

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[4-(dimethylamino)-4-oxobut-1-enyl]-1-propylindol-3-yl]methyl]-3-methoxybenzoate?
The IUPAC name of methyl 4-[[5-[4-(dimethylamino)-4-oxobut-1-enyl]-1-propylindol-3-yl]methyl]-3-methoxybenzoate (CID 67834722) is methyl 4-[[5-[4-(dimethylamino)-4-oxobut-1-enyl]-1-propylindol-3-yl]methyl]-3-methoxybenzoate.
What is the SMILES notation for methyl 4-[[5-[4-(dimethylamino)-4-oxobut-1-enyl]-1-propylindol-3-yl]methyl]-3-methoxybenzoate?
The canonical SMILES for methyl 4-[[5-[4-(dimethylamino)-4-oxobut-1-enyl]-1-propylindol-3-yl]methyl]-3-methoxybenzoate is CCCn1cc(Cc2ccc(C(=O)OC)cc2OC)c2cc(C=CCC(=O)N(C)C)ccc21.
What is the InChIKey of methyl 4-[[5-[4-(dimethylamino)-4-oxobut-1-enyl]-1-propylindol-3-yl]methyl]-3-methoxybenzoate?
The InChIKey is BDBPNRNNVMTQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O4/c1-6-14-29-18-22(16-20-11-12-21(27(31)33-5)17-25(20)32-4)23-15-19(10-13-24(23)29)8-7-9-26(30)28(2)3/h7-8,10-13,15,17-18H,6,9,14,16H2,1-5H3.
What are the key properties of methyl 4-[[5-[4-(dimethylamino)-4-oxobut-1-enyl]-1-propylindol-3-yl]methyl]-3-methoxybenzoate?
methyl 4-[[5-[4-(dimethylamino)-4-oxobut-1-enyl]-1-propylindol-3-yl]methyl]-3-methoxybenzoate has a molecular weight of 448.56 g/mol, XLogP of 4.93, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-[4-(dimethylamino)-4-oxobut-1-enyl]-1-propylindol-3-yl]methyl]-3-methoxybenzoate is sourced from PubChem (CID 67834722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).