(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

C25H27N5O2 — CID 66966421

IUPAC(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
SMILESCN(Cc1cc2ccccc2n1C)C(=O)/C=C/c1cnc2c(c1)CN1CCC[C@H]1C(=O)N2
InChIInChI=1S/C25H27N5O2/c1-28(16-20-13-18-6-3-4-7-21(18)29(20)2)23(31)10-9-17-12-19-15-30-11-5-8-22(30)25(32)27-24(19)26-14-17/h3-4,6-7,9-10,12-14,22H,5,8,11,15-16H2,1-2H3,(H,26,27,32)/b10-9+/t22-/m0/s1
InChIKeyPVNBEDDUSINRCV-CZQLGGELSA-N
MW429.52 g/mol
LogP3.16
Rot. Bonds4

About (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

(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 (PubChem CID 66966421) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID66966421
Molecular FormulaC25H27N5O2
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC Name(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
SMILESCN(Cc1cc2ccccc2n1C)C(=O)/C=C/c1cnc2c(c1)CN1CCC[C@H]1C(=O)N2
InChIInChI=1S/C25H27N5O2/c1-28(16-20-13-18-6-3-4-7-21(18)29(20)2)23(31)10-9-17-12-19-15-30-11-5-8-22(30)25(32)27-24(19)26-14-17/h3-4,6-7,9-10,12-14,22H,5,8,11,15-16H2,1-2H3,(H,26,27,32)/b10-9+/t22-/m0/s1
InChIKeyPVNBEDDUSINRCV-CZQLGGELSA-N
XLogP3.16
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(Cc1cc2ccccc2n1C)C(=O)/C=C/c1cnc2c(c1)CN1CCC[C@H]1C(=O)N2.
What is the InChIKey of (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?
The InChIKey is PVNBEDDUSINRCV-CZQLGGELSA-N. The full InChI is InChI=1S/C25H27N5O2/c1-28(16-20-13-18-6-3-4-7-21(18)29(20)2)23(31)10-9-17-12-19-15-30-11-5-8-22(30)25(32)27-24(19)26-14-17/h3-4,6-7,9-10,12-14,22H,5,8,11,15-16H2,1-2H3,(H,26,27,32)/b10-9+/t22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 429.52 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 66966421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).