[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate

C24H23N3O3 — CID 7567934

IUPAC[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
SMILESCc1[nH]c2ccccc2c1C(=O)[C@H](C)OC(=O)/C(C#N)=C/c1ccc(N(C)C)cc1
InChIInChI=1S/C24H23N3O3/c1-15-22(20-7-5-6-8-21(20)26-15)23(28)16(2)30-24(29)18(14-25)13-17-9-11-19(12-10-17)27(3)4/h5-13,16,26H,1-4H3/b18-13+/t16-/m0/s1
InChIKeyXKXLNVDGKGQCOZ-HZGBGQKMSA-N
MW401.47 g/mol
LogP4.26
Rot. Bonds6

About [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate

[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate (PubChem CID 7567934) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
PubChem CID7567934
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC Name[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
SMILESCc1[nH]c2ccccc2c1C(=O)[C@H](C)OC(=O)/C(C#N)=C/c1ccc(N(C)C)cc1
InChIInChI=1S/C24H23N3O3/c1-15-22(20-7-5-6-8-21(20)26-15)23(28)16(2)30-24(29)18(14-25)13-17-9-11-19(12-10-17)27(3)4/h5-13,16,26H,1-4H3/b18-13+/t16-/m0/s1
InChIKeyXKXLNVDGKGQCOZ-HZGBGQKMSA-N
XLogP4.26
TPSA86.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (Z)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 132763638
(1-methoxy-1-oxopropan-2-yl) (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 16569717
[(2S)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 7990495
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-cyanobenzoate
CID 16522679
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
CID 16540889
(E)-3-(4-butoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
CID 7971389
methyl 5-[(2S)-2-[(E)-2-cyano-3-(4-methylphenyl)prop-2-enoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7581577
(E)-2-(2-methyl-1H-indole-3-carbonyl)-3-naphthalen-2-ylprop-2-enenitrile
CID 7912469
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 18227472
(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
CID 7912468
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 7990462
[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (Z)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 132972256

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate?
The IUPAC name of [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate (CID 7567934) is [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate.
What is the SMILES notation for [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate?
The canonical SMILES for [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate is Cc1[nH]c2ccccc2c1C(=O)[C@H](C)OC(=O)/C(C#N)=C/c1ccc(N(C)C)cc1.
What is the InChIKey of [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate?
The InChIKey is XKXLNVDGKGQCOZ-HZGBGQKMSA-N. The full InChI is InChI=1S/C24H23N3O3/c1-15-22(20-7-5-6-8-21(20)26-15)23(28)16(2)30-24(29)18(14-25)13-17-9-11-19(12-10-17)27(3)4/h5-13,16,26H,1-4H3/b18-13+/t16-/m0/s1.
What are the key properties of [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate?
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate has a molecular weight of 401.47 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate is sourced from PubChem (CID 7567934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).