methyl 4-[4-(dimethylamino)-1-[5-[(E)-2-methyl-3-oxo-3-(propylamino)prop-1-enyl]-1H-indol-3-yl]-4-oxobutyl]-3-methoxybenzoate

C30H37N3O5 — CID 67836299

IUPACmethyl 4-[4-(dimethylamino)-1-[5-[(E)-2-methyl-3-oxo-3-(propylamino)prop-1-enyl]-1H-indol-3-yl]-4-oxobutyl]-3-methoxybenzoate
SMILESCCCNC(=O)/C(C)=C/c1ccc2[nH]cc(C(CCC(=O)N(C)C)c3ccc(C(=O)OC)cc3OC)c2c1
InChIInChI=1S/C30H37N3O5/c1-7-14-31-29(35)19(2)15-20-8-12-26-24(16-20)25(18-32-26)22(11-13-28(34)33(3)4)23-10-9-21(30(36)38-6)17-27(23)37-5/h8-10,12,15-18,22,32H,7,11,13-14H2,1-6H3,(H,31,35)/b19-15+
InChIKeyDBKMIJAXKUDXDW-XDJHFCHBSA-N
MW519.64 g/mol
LogP4.89
Rot. Bonds11

About methyl 4-[4-(dimethylamino)-1-[5-[(E)-2-methyl-3-oxo-3-(propylamino)prop-1-enyl]-1H-indol-3-yl]-4-oxobutyl]-3-methoxybenzoate

methyl 4-[4-(dimethylamino)-1-[5-[(E)-2-methyl-3-oxo-3-(propylamino)prop-1-enyl]-1H-indol-3-yl]-4-oxobutyl]-3-methoxybenzoate (PubChem CID 67836299) has the molecular formula C30H37N3O5 and a molecular weight of 519.64 g/mol. Its IUPAC name is methyl 4-[4-(dimethylamino)-1-[5-[(E)-2-methyl-3-oxo-3-(propylamino)prop-1-enyl]-1H-indol-3-yl]-4-oxobutyl]-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[4-(dimethylamino)-1-[5-[(E)-2-methyl-3-oxo-3-(propylamino)prop-1-enyl]-1H-indol-3-yl]-4-oxobutyl]-3-methoxybenzoate
PubChem CID67836299
Molecular FormulaC30H37N3O5
Molecular Weight519.64 g/mol
Exact Mass519.27
IUPAC Namemethyl 4-[4-(dimethylamino)-1-[5-[(E)-2-methyl-3-oxo-3-(propylamino)prop-1-enyl]-1H-indol-3-yl]-4-oxobutyl]-3-methoxybenzoate
SMILESCCCNC(=O)/C(C)=C/c1ccc2[nH]cc(C(CCC(=O)N(C)C)c3ccc(C(=O)OC)cc3OC)c2c1
InChIInChI=1S/C30H37N3O5/c1-7-14-31-29(35)19(2)15-20-8-12-26-24(16-20)25(18-32-26)22(11-13-28(34)33(3)4)23-10-9-21(30(36)38-6)17-27(23)37-5/h8-10,12,15-18,22,32H,7,11,13-14H2,1-6H3,(H,31,35)/b19-15+
InChIKeyDBKMIJAXKUDXDW-XDJHFCHBSA-N
XLogP4.89
TPSA100.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.64
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(dimethylamino)-1-[5-[(E)-2-methyl-3-oxo-3-(propylamino)prop-1-enyl]-1H-indol-3-yl]-4-oxobutyl]-3-methoxybenzoate?
The IUPAC name of methyl 4-[4-(dimethylamino)-1-[5-[(E)-2-methyl-3-oxo-3-(propylamino)prop-1-enyl]-1H-indol-3-yl]-4-oxobutyl]-3-methoxybenzoate (CID 67836299) is methyl 4-[4-(dimethylamino)-1-[5-[(E)-2-methyl-3-oxo-3-(propylamino)prop-1-enyl]-1H-indol-3-yl]-4-oxobutyl]-3-methoxybenzoate.
What is the SMILES notation for methyl 4-[4-(dimethylamino)-1-[5-[(E)-2-methyl-3-oxo-3-(propylamino)prop-1-enyl]-1H-indol-3-yl]-4-oxobutyl]-3-methoxybenzoate?
The canonical SMILES for methyl 4-[4-(dimethylamino)-1-[5-[(E)-2-methyl-3-oxo-3-(propylamino)prop-1-enyl]-1H-indol-3-yl]-4-oxobutyl]-3-methoxybenzoate is CCCNC(=O)/C(C)=C/c1ccc2[nH]cc(C(CCC(=O)N(C)C)c3ccc(C(=O)OC)cc3OC)c2c1.
What is the InChIKey of methyl 4-[4-(dimethylamino)-1-[5-[(E)-2-methyl-3-oxo-3-(propylamino)prop-1-enyl]-1H-indol-3-yl]-4-oxobutyl]-3-methoxybenzoate?
The InChIKey is DBKMIJAXKUDXDW-XDJHFCHBSA-N. The full InChI is InChI=1S/C30H37N3O5/c1-7-14-31-29(35)19(2)15-20-8-12-26-24(16-20)25(18-32-26)22(11-13-28(34)33(3)4)23-10-9-21(30(36)38-6)17-27(23)37-5/h8-10,12,15-18,22,32H,7,11,13-14H2,1-6H3,(H,31,35)/b19-15+.
What are the key properties of methyl 4-[4-(dimethylamino)-1-[5-[(E)-2-methyl-3-oxo-3-(propylamino)prop-1-enyl]-1H-indol-3-yl]-4-oxobutyl]-3-methoxybenzoate?
methyl 4-[4-(dimethylamino)-1-[5-[(E)-2-methyl-3-oxo-3-(propylamino)prop-1-enyl]-1H-indol-3-yl]-4-oxobutyl]-3-methoxybenzoate has a molecular weight of 519.64 g/mol, XLogP of 4.89, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(dimethylamino)-1-[5-[(E)-2-methyl-3-oxo-3-(propylamino)prop-1-enyl]-1H-indol-3-yl]-4-oxobutyl]-3-methoxybenzoate is sourced from PubChem (CID 67836299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).