(E,4E)-N-[4-(cyclopropylamino)-4-oxobutyl]-N,2-dimethyl-4-[1-methyl-3-methylidene-5-(oxan-4-yl)-4,5,6,7-tetrahydroindol-2-ylidene]but-2-enamide

C28H41N3O3 — CID 71030500

IUPAC(E,4E)-N-[4-(cyclopropylamino)-4-oxobutyl]-N,2-dimethyl-4-[1-methyl-3-methylidene-5-(oxan-4-yl)-4,5,6,7-tetrahydroindol-2-ylidene]but-2-enamide
SMILESC=c1c2c(n(C)/c1=C/C=C(\C)C(=O)N(C)CCCC(=O)NC1CC1)CCC(C1CCOCC1)C2
InChIInChI=1S/C28H41N3O3/c1-19(28(33)30(3)15-5-6-27(32)29-23-9-10-23)7-11-25-20(2)24-18-22(8-12-26(24)31(25)4)21-13-16-34-17-14-21/h7,11,21-23H,2,5-6,8-10,12-18H2,1,3-4H3,(H,29,32)/b19-7+,25-11+
InChIKeyGHDLWGMHEOLDEG-DVTLPJKQSA-N
MW467.65 g/mol
LogP2.21
Rot. Bonds8

About (E,4E)-N-[4-(cyclopropylamino)-4-oxobutyl]-N,2-dimethyl-4-[1-methyl-3-methylidene-5-(oxan-4-yl)-4,5,6,7-tetrahydroindol-2-ylidene]but-2-enamide

(E,4E)-N-[4-(cyclopropylamino)-4-oxobutyl]-N,2-dimethyl-4-[1-methyl-3-methylidene-5-(oxan-4-yl)-4,5,6,7-tetrahydroindol-2-ylidene]but-2-enamide (PubChem CID 71030500) has the molecular formula C28H41N3O3 and a molecular weight of 467.65 g/mol. Its IUPAC name is (E,4E)-N-[4-(cyclopropylamino)-4-oxobutyl]-N,2-dimethyl-4-[1-methyl-3-methylidene-5-(oxan-4-yl)-4,5,6,7-tetrahydroindol-2-ylidene]but-2-enamide.

Molecular Properties

Compound Name(E,4E)-N-[4-(cyclopropylamino)-4-oxobutyl]-N,2-dimethyl-4-[1-methyl-3-methylidene-5-(oxan-4-yl)-4,5,6,7-tetrahydroindol-2-ylidene]but-2-enamide
PubChem CID71030500
Molecular FormulaC28H41N3O3
Molecular Weight467.65 g/mol
Exact Mass467.31
IUPAC Name(E,4E)-N-[4-(cyclopropylamino)-4-oxobutyl]-N,2-dimethyl-4-[1-methyl-3-methylidene-5-(oxan-4-yl)-4,5,6,7-tetrahydroindol-2-ylidene]but-2-enamide
SMILESC=c1c2c(n(C)/c1=C/C=C(\C)C(=O)N(C)CCCC(=O)NC1CC1)CCC(C1CCOCC1)C2
InChIInChI=1S/C28H41N3O3/c1-19(28(33)30(3)15-5-6-27(32)29-23-9-10-23)7-11-25-20(2)24-18-22(8-12-26(24)31(25)4)21-13-16-34-17-14-21/h7,11,21-23H,2,5-6,8-10,12-18H2,1,3-4H3,(H,29,32)/b19-7+,25-11+
InChIKeyGHDLWGMHEOLDEG-DVTLPJKQSA-N
XLogP2.21
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.65
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E,4E)-N-[4-(cyclopropylamino)-4-oxobutyl]-N,2-dimethyl-4-[1-methyl-3-methylidene-5-(oxan-4-yl)-4,5,6,7-tetrahydroindol-2-ylidene]but-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E,4E)-N-[4-(cyclopropylamino)-4-oxobutyl]-N,2-dimethyl-4-[1-methyl-3-methylidene-5-(oxan-4-yl)-4,5,6,7-tetrahydroindol-2-ylidene]but-2-enamide?
The IUPAC name of (E,4E)-N-[4-(cyclopropylamino)-4-oxobutyl]-N,2-dimethyl-4-[1-methyl-3-methylidene-5-(oxan-4-yl)-4,5,6,7-tetrahydroindol-2-ylidene]but-2-enamide (CID 71030500) is (E,4E)-N-[4-(cyclopropylamino)-4-oxobutyl]-N,2-dimethyl-4-[1-methyl-3-methylidene-5-(oxan-4-yl)-4,5,6,7-tetrahydroindol-2-ylidene]but-2-enamide.
What is the SMILES notation for (E,4E)-N-[4-(cyclopropylamino)-4-oxobutyl]-N,2-dimethyl-4-[1-methyl-3-methylidene-5-(oxan-4-yl)-4,5,6,7-tetrahydroindol-2-ylidene]but-2-enamide?
The canonical SMILES for (E,4E)-N-[4-(cyclopropylamino)-4-oxobutyl]-N,2-dimethyl-4-[1-methyl-3-methylidene-5-(oxan-4-yl)-4,5,6,7-tetrahydroindol-2-ylidene]but-2-enamide is C=c1c2c(n(C)/c1=C/C=C(\C)C(=O)N(C)CCCC(=O)NC1CC1)CCC(C1CCOCC1)C2.
What is the InChIKey of (E,4E)-N-[4-(cyclopropylamino)-4-oxobutyl]-N,2-dimethyl-4-[1-methyl-3-methylidene-5-(oxan-4-yl)-4,5,6,7-tetrahydroindol-2-ylidene]but-2-enamide?
The InChIKey is GHDLWGMHEOLDEG-DVTLPJKQSA-N. The full InChI is InChI=1S/C28H41N3O3/c1-19(28(33)30(3)15-5-6-27(32)29-23-9-10-23)7-11-25-20(2)24-18-22(8-12-26(24)31(25)4)21-13-16-34-17-14-21/h7,11,21-23H,2,5-6,8-10,12-18H2,1,3-4H3,(H,29,32)/b19-7+,25-11+.
What are the key properties of (E,4E)-N-[4-(cyclopropylamino)-4-oxobutyl]-N,2-dimethyl-4-[1-methyl-3-methylidene-5-(oxan-4-yl)-4,5,6,7-tetrahydroindol-2-ylidene]but-2-enamide?
(E,4E)-N-[4-(cyclopropylamino)-4-oxobutyl]-N,2-dimethyl-4-[1-methyl-3-methylidene-5-(oxan-4-yl)-4,5,6,7-tetrahydroindol-2-ylidene]but-2-enamide has a molecular weight of 467.65 g/mol, XLogP of 2.21, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4E)-N-[4-(cyclopropylamino)-4-oxobutyl]-N,2-dimethyl-4-[1-methyl-3-methylidene-5-(oxan-4-yl)-4,5,6,7-tetrahydroindol-2-ylidene]but-2-enamide is sourced from PubChem (CID 71030500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).