(E)-N-[1-(1H-indol-2-yl)ethyl]-N-methyl-3-[(7S)-8-oxo-3,9,11-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-13-yl]prop-2-enamide

C25H27N5O2 — CID 66966425

IUPAC(E)-N-[1-(1H-indol-2-yl)ethyl]-N-methyl-3-[(7S)-8-oxo-3,9,11-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-13-yl]prop-2-enamide
SMILESCC(c1cc2ccccc2[nH]1)N(C)C(=O)/C=C/c1cnc2c(c1)CN1CCC[C@H]1C(=O)N2
InChIInChI=1S/C25H27N5O2/c1-16(21-13-18-6-3-4-7-20(18)27-21)29(2)23(31)10-9-17-12-19-15-30-11-5-8-22(30)25(32)28-24(19)26-14-17/h3-4,6-7,9-10,12-14,16,22,27H,5,8,11,15H2,1-2H3,(H,26,28,32)/b10-9+/t16?,22-/m0/s1
InChIKeyKUSLKKDJRUMEOX-IJQABBTASA-N
MW429.52 g/mol
LogP3.71
Rot. Bonds4

About (E)-N-[1-(1H-indol-2-yl)ethyl]-N-methyl-3-[(7S)-8-oxo-3,9,11-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-13-yl]prop-2-enamide

(E)-N-[1-(1H-indol-2-yl)ethyl]-N-methyl-3-[(7S)-8-oxo-3,9,11-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-13-yl]prop-2-enamide (PubChem CID 66966425) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is (E)-N-[1-(1H-indol-2-yl)ethyl]-N-methyl-3-[(7S)-8-oxo-3,9,11-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-13-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-(1H-indol-2-yl)ethyl]-N-methyl-3-[(7S)-8-oxo-3,9,11-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-13-yl]prop-2-enamide
PubChem CID66966425
Molecular FormulaC25H27N5O2
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC Name(E)-N-[1-(1H-indol-2-yl)ethyl]-N-methyl-3-[(7S)-8-oxo-3,9,11-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-13-yl]prop-2-enamide
SMILESCC(c1cc2ccccc2[nH]1)N(C)C(=O)/C=C/c1cnc2c(c1)CN1CCC[C@H]1C(=O)N2
InChIInChI=1S/C25H27N5O2/c1-16(21-13-18-6-3-4-7-20(18)27-21)29(2)23(31)10-9-17-12-19-15-30-11-5-8-22(30)25(32)28-24(19)26-14-17/h3-4,6-7,9-10,12-14,16,22,27H,5,8,11,15H2,1-2H3,(H,26,28,32)/b10-9+/t16?,22-/m0/s1
InChIKeyKUSLKKDJRUMEOX-IJQABBTASA-N
XLogP3.71
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-N-[1-(1H-indol-2-yl)ethyl]-N-methyl-3-[(7S)-8-oxo-3,9,11-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-13-yl]prop-2-enamide with MolForge

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Related Compounds

N-methyl-N-[(1-methylindol-2-yl)methyl]-3-[(7S)-8-oxo-3,9,11-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-13-yl]prop-2-enamide
CID 66966428
(E)-N-methyl-N-[(1-methylindol-2-yl)methyl]-3-[(7S)-8-oxo-3,9,11-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-13-yl]prop-2-enamide
CID 66966421
N-[1-(1H-indol-2-yl)ethyl]-N-methyl-3-(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-6-yl)prop-2-enamide
CID 89462838
(E)-N-[1-(1H-indol-2-yl)ethyl]-N-methyl-3-[6-(propanoylamino)-3-pyridinyl]prop-2-enamide
CID 22593798
3-[6-(2,5-dihydroxypyrrol-1-yl)-3-pyridinyl]-N-[1-(1H-indol-2-yl)ethyl]-N-methylprop-2-enamide
CID 91523757
(E)-N-[1-(1H-indol-2-yl)ethyl]-N-methyl-3-[6-(2-oxopropylamino)-3-pyridinyl]prop-2-enamide
CID 22593783
(E)-3-[6-amino-5-(2-hydroxypropan-2-yl)-3-pyridinyl]-N-[1-(1H-indol-2-yl)ethyl]-N-methylprop-2-enamide
CID 66967206
(E)-N-[1-(1H-indol-2-yl)ethyl]-N-methyl-3-[6-[[2-(methylamino)-2-oxoethyl]amino]-3-pyridinyl]prop-2-enamide
CID 22139083
3-(13-acetyl-10-oxo-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)-N-methyl-N-(3-phenylpent-3-enyl)prop-2-enamide
CID 123300766
(E)-3-(13-amino-10-oxo-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide
CID 164917722
3-(13-acetyl-10-oxo-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)prop-2-enoic acid
CID 123625625
2-amino-5-[3-[1-(1H-indol-2-yl)ethyl-methylamino]-3-oxoprop-1-enyl]-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide
CID 66966332

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-(1H-indol-2-yl)ethyl]-N-methyl-3-[(7S)-8-oxo-3,9,11-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-13-yl]prop-2-enamide?
The IUPAC name of (E)-N-[1-(1H-indol-2-yl)ethyl]-N-methyl-3-[(7S)-8-oxo-3,9,11-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-13-yl]prop-2-enamide (CID 66966425) is (E)-N-[1-(1H-indol-2-yl)ethyl]-N-methyl-3-[(7S)-8-oxo-3,9,11-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-13-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-[1-(1H-indol-2-yl)ethyl]-N-methyl-3-[(7S)-8-oxo-3,9,11-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-13-yl]prop-2-enamide?
The canonical SMILES for (E)-N-[1-(1H-indol-2-yl)ethyl]-N-methyl-3-[(7S)-8-oxo-3,9,11-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-13-yl]prop-2-enamide is CC(c1cc2ccccc2[nH]1)N(C)C(=O)/C=C/c1cnc2c(c1)CN1CCC[C@H]1C(=O)N2.
What is the InChIKey of (E)-N-[1-(1H-indol-2-yl)ethyl]-N-methyl-3-[(7S)-8-oxo-3,9,11-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-13-yl]prop-2-enamide?
The InChIKey is KUSLKKDJRUMEOX-IJQABBTASA-N. The full InChI is InChI=1S/C25H27N5O2/c1-16(21-13-18-6-3-4-7-20(18)27-21)29(2)23(31)10-9-17-12-19-15-30-11-5-8-22(30)25(32)28-24(19)26-14-17/h3-4,6-7,9-10,12-14,16,22,27H,5,8,11,15H2,1-2H3,(H,26,28,32)/b10-9+/t16?,22-/m0/s1.
What are the key properties of (E)-N-[1-(1H-indol-2-yl)ethyl]-N-methyl-3-[(7S)-8-oxo-3,9,11-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-13-yl]prop-2-enamide?
(E)-N-[1-(1H-indol-2-yl)ethyl]-N-methyl-3-[(7S)-8-oxo-3,9,11-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-13-yl]prop-2-enamide has a molecular weight of 429.52 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-(1H-indol-2-yl)ethyl]-N-methyl-3-[(7S)-8-oxo-3,9,11-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-13-yl]prop-2-enamide is sourced from PubChem (CID 66966425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).