(E)-N-[3-(dimethylamino)-3-oxopropyl]-3-[4-(1H-indol-5-yl)-2,5-dimethylphenyl]-2-methylprop-2-enamide

C25H29N3O2 — CID 59031605

IUPAC(E)-N-[3-(dimethylamino)-3-oxopropyl]-3-[4-(1H-indol-5-yl)-2,5-dimethylphenyl]-2-methylprop-2-enamide
SMILESC/C(=C\c1cc(C)c(-c2ccc3[nH]ccc3c2)cc1C)C(=O)NCCC(=O)N(C)C
InChIInChI=1S/C25H29N3O2/c1-16-14-22(19-6-7-23-20(15-19)8-10-26-23)17(2)12-21(16)13-18(3)25(30)27-11-9-24(29)28(4)5/h6-8,10,12-15,26H,9,11H2,1-5H3,(H,27,30)/b18-13+
InChIKeyRRRDOSMKDQVBDN-QGOAFFKASA-N
MW403.53 g/mol
LogP4.45
Rot. Bonds6

About (E)-N-[3-(dimethylamino)-3-oxopropyl]-3-[4-(1H-indol-5-yl)-2,5-dimethylphenyl]-2-methylprop-2-enamide

(E)-N-[3-(dimethylamino)-3-oxopropyl]-3-[4-(1H-indol-5-yl)-2,5-dimethylphenyl]-2-methylprop-2-enamide (PubChem CID 59031605) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is (E)-N-[3-(dimethylamino)-3-oxopropyl]-3-[4-(1H-indol-5-yl)-2,5-dimethylphenyl]-2-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-(dimethylamino)-3-oxopropyl]-3-[4-(1H-indol-5-yl)-2,5-dimethylphenyl]-2-methylprop-2-enamide
PubChem CID59031605
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Name(E)-N-[3-(dimethylamino)-3-oxopropyl]-3-[4-(1H-indol-5-yl)-2,5-dimethylphenyl]-2-methylprop-2-enamide
SMILESC/C(=C\c1cc(C)c(-c2ccc3[nH]ccc3c2)cc1C)C(=O)NCCC(=O)N(C)C
InChIInChI=1S/C25H29N3O2/c1-16-14-22(19-6-7-23-20(15-19)8-10-26-23)17(2)12-21(16)13-18(3)25(30)27-11-9-24(29)28(4)5/h6-8,10,12-15,26H,9,11H2,1-5H3,(H,27,30)/b18-13+
InChIKeyRRRDOSMKDQVBDN-QGOAFFKASA-N
XLogP4.45
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (E)-N-[3-(dimethylamino)-3-oxopropyl]-3-[4-(1H-indol-5-yl)-2,5-dimethylphenyl]-2-methylprop-2-enamide?
The IUPAC name of (E)-N-[3-(dimethylamino)-3-oxopropyl]-3-[4-(1H-indol-5-yl)-2,5-dimethylphenyl]-2-methylprop-2-enamide (CID 59031605) is (E)-N-[3-(dimethylamino)-3-oxopropyl]-3-[4-(1H-indol-5-yl)-2,5-dimethylphenyl]-2-methylprop-2-enamide.
What is the SMILES notation for (E)-N-[3-(dimethylamino)-3-oxopropyl]-3-[4-(1H-indol-5-yl)-2,5-dimethylphenyl]-2-methylprop-2-enamide?
The canonical SMILES for (E)-N-[3-(dimethylamino)-3-oxopropyl]-3-[4-(1H-indol-5-yl)-2,5-dimethylphenyl]-2-methylprop-2-enamide is C/C(=C\c1cc(C)c(-c2ccc3[nH]ccc3c2)cc1C)C(=O)NCCC(=O)N(C)C.
What is the InChIKey of (E)-N-[3-(dimethylamino)-3-oxopropyl]-3-[4-(1H-indol-5-yl)-2,5-dimethylphenyl]-2-methylprop-2-enamide?
The InChIKey is RRRDOSMKDQVBDN-QGOAFFKASA-N. The full InChI is InChI=1S/C25H29N3O2/c1-16-14-22(19-6-7-23-20(15-19)8-10-26-23)17(2)12-21(16)13-18(3)25(30)27-11-9-24(29)28(4)5/h6-8,10,12-15,26H,9,11H2,1-5H3,(H,27,30)/b18-13+.
What are the key properties of (E)-N-[3-(dimethylamino)-3-oxopropyl]-3-[4-(1H-indol-5-yl)-2,5-dimethylphenyl]-2-methylprop-2-enamide?
(E)-N-[3-(dimethylamino)-3-oxopropyl]-3-[4-(1H-indol-5-yl)-2,5-dimethylphenyl]-2-methylprop-2-enamide has a molecular weight of 403.53 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-(dimethylamino)-3-oxopropyl]-3-[4-(1H-indol-5-yl)-2,5-dimethylphenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 59031605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).