methyl 2-[3-[2-[[(E)-3-methoxy-3-oxoprop-1-enyl]-prop-2-ynylamino]ethyl]-1-methylindol-2-yl]prop-2-enoate

C22H24N2O4 — CID 71768179

IUPACmethyl 2-[3-[2-[[(E)-3-methoxy-3-oxoprop-1-enyl]-prop-2-ynylamino]ethyl]-1-methylindol-2-yl]prop-2-enoate
SMILESC#CCN(/C=C/C(=O)OC)CCc1c(C(=C)C(=O)OC)n(C)c2ccccc12
InChIInChI=1S/C22H24N2O4/c1-6-13-24(15-12-20(25)27-4)14-11-18-17-9-7-8-10-19(17)23(3)21(18)16(2)22(26)28-5/h1,7-10,12,15H,2,11,13-14H2,3-5H3/b15-12+
InChIKeyNDRJICTYJFIBIH-NTCAYCPXSA-N
MW380.44 g/mol
LogP2.53
Rot. Bonds8

About methyl 2-[3-[2-[[(E)-3-methoxy-3-oxoprop-1-enyl]-prop-2-ynylamino]ethyl]-1-methylindol-2-yl]prop-2-enoate

methyl 2-[3-[2-[[(E)-3-methoxy-3-oxoprop-1-enyl]-prop-2-ynylamino]ethyl]-1-methylindol-2-yl]prop-2-enoate (PubChem CID 71768179) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is methyl 2-[3-[2-[[(E)-3-methoxy-3-oxoprop-1-enyl]-prop-2-ynylamino]ethyl]-1-methylindol-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[3-[2-[[(E)-3-methoxy-3-oxoprop-1-enyl]-prop-2-ynylamino]ethyl]-1-methylindol-2-yl]prop-2-enoate
PubChem CID71768179
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Namemethyl 2-[3-[2-[[(E)-3-methoxy-3-oxoprop-1-enyl]-prop-2-ynylamino]ethyl]-1-methylindol-2-yl]prop-2-enoate
SMILESC#CCN(/C=C/C(=O)OC)CCc1c(C(=C)C(=O)OC)n(C)c2ccccc12
InChIInChI=1S/C22H24N2O4/c1-6-13-24(15-12-20(25)27-4)14-11-18-17-9-7-8-10-19(17)23(3)21(18)16(2)22(26)28-5/h1,7-10,12,15H,2,11,13-14H2,3-5H3/b15-12+
InChIKeyNDRJICTYJFIBIH-NTCAYCPXSA-N
XLogP2.53
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[2-[[(E)-3-methoxy-3-oxoprop-1-enyl]-prop-2-ynylamino]ethyl]-1-methylindol-2-yl]prop-2-enoate?
The IUPAC name of methyl 2-[3-[2-[[(E)-3-methoxy-3-oxoprop-1-enyl]-prop-2-ynylamino]ethyl]-1-methylindol-2-yl]prop-2-enoate (CID 71768179) is methyl 2-[3-[2-[[(E)-3-methoxy-3-oxoprop-1-enyl]-prop-2-ynylamino]ethyl]-1-methylindol-2-yl]prop-2-enoate.
What is the SMILES notation for methyl 2-[3-[2-[[(E)-3-methoxy-3-oxoprop-1-enyl]-prop-2-ynylamino]ethyl]-1-methylindol-2-yl]prop-2-enoate?
The canonical SMILES for methyl 2-[3-[2-[[(E)-3-methoxy-3-oxoprop-1-enyl]-prop-2-ynylamino]ethyl]-1-methylindol-2-yl]prop-2-enoate is C#CCN(/C=C/C(=O)OC)CCc1c(C(=C)C(=O)OC)n(C)c2ccccc12.
What is the InChIKey of methyl 2-[3-[2-[[(E)-3-methoxy-3-oxoprop-1-enyl]-prop-2-ynylamino]ethyl]-1-methylindol-2-yl]prop-2-enoate?
The InChIKey is NDRJICTYJFIBIH-NTCAYCPXSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-6-13-24(15-12-20(25)27-4)14-11-18-17-9-7-8-10-19(17)23(3)21(18)16(2)22(26)28-5/h1,7-10,12,15H,2,11,13-14H2,3-5H3/b15-12+.
What are the key properties of methyl 2-[3-[2-[[(E)-3-methoxy-3-oxoprop-1-enyl]-prop-2-ynylamino]ethyl]-1-methylindol-2-yl]prop-2-enoate?
methyl 2-[3-[2-[[(E)-3-methoxy-3-oxoprop-1-enyl]-prop-2-ynylamino]ethyl]-1-methylindol-2-yl]prop-2-enoate has a molecular weight of 380.44 g/mol, XLogP of 2.53, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[2-[[(E)-3-methoxy-3-oxoprop-1-enyl]-prop-2-ynylamino]ethyl]-1-methylindol-2-yl]prop-2-enoate is sourced from PubChem (CID 71768179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).