(11S)-14-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-1,6,9,12-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9-tetraene-2,13-dione

C23H23N5O2 — CID 156641717

IUPAC(11S)-14-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-1,6,9,12-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9-tetraene-2,13-dione
SMILESCC(C)C[C@@H]1NC(=O)C(Cc2c[nH]c3ccccc23)n2c1nc1cnccc1c2=O
InChIInChI=1S/C23H23N5O2/c1-13(2)9-18-21-26-19-12-24-8-7-16(19)23(30)28(21)20(22(29)27-18)10-14-11-25-17-6-4-3-5-15(14)17/h3-8,11-13,18,20,25H,9-10H2,1-2H3,(H,27,29)/t18-,20?/m0/s1
InChIKeyQLMPNNNTPGLVEA-LROBGIAVSA-N
MW401.47 g/mol
LogP3.27
Rot. Bonds4

About (11S)-14-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-1,6,9,12-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9-tetraene-2,13-dione

(11S)-14-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-1,6,9,12-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9-tetraene-2,13-dione (PubChem CID 156641717) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is (11S)-14-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-1,6,9,12-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9-tetraene-2,13-dione.

Molecular Properties

Compound Name(11S)-14-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-1,6,9,12-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9-tetraene-2,13-dione
PubChem CID156641717
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC Name(11S)-14-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-1,6,9,12-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9-tetraene-2,13-dione
SMILESCC(C)C[C@@H]1NC(=O)C(Cc2c[nH]c3ccccc23)n2c1nc1cnccc1c2=O
InChIInChI=1S/C23H23N5O2/c1-13(2)9-18-21-26-19-12-24-8-7-16(19)23(30)28(21)20(22(29)27-18)10-14-11-25-17-6-4-3-5-15(14)17/h3-8,11-13,18,20,25H,9-10H2,1-2H3,(H,27,29)/t18-,20?/m0/s1
InChIKeyQLMPNNNTPGLVEA-LROBGIAVSA-N
XLogP3.27
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (11S)-14-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-1,6,9,12-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9-tetraene-2,13-dione with MolForge

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Related Compounds

(1S,4R)-4-(1H-indol-3-ylmethyl)-8,9-diiodo-1-(2-methylpropyl)-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione
CID 166629773
(1S,4R)-1-deuterio-4-(1H-indol-3-ylmethyl)-1-methyl-2,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione
CID 10247877
(3S,6S)-3,6-bis(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione
CID 132546652
(3S,6R,9S,12R,15S,18R,21S,24R)-1,13-bis(2-aminoethyl)-3,9,15,21-tetrakis(1H-indol-3-ylmethyl)-6,12,18,24-tetrakis(2-methylpropyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone
CID 177390864
(3S,6R,9S,12R,15S,18R,21S,24R)-3-(hydroxymethyl)-9,15,21-tris(1H-indol-3-ylmethyl)-6,12,18-trimethyl-24-(2-methylpropyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone
CID 100961527
(3R,6S)-3-(1H-imidazol-5-ylmethyl)-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione
CID 38350818
(4R)-2-acetyl-4-(1H-indol-3-ylmethyl)-1,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione
CID 10810180
(10R,13S)-10-(1H-indol-3-ylmethyl)-16-methyl-4-(3-methylbutanoyl)-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166618791
(3R)-1-benzyl-3-(2-methylpropyl)-2,3-dihydro-1H-imidazo[5,1-b]quinazolin-9-one
CID 134840755
6-(1H-indol-3-ylmethyl)-5-methyl-2-(2-methylpropyl)-4-oxido-1,2-dihydropyrazin-3-one
CID 19739855
(2R,9S)-9-(1H-indol-3-ylmethyl)-4-oxo-4λ4-thia-7,10,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),12,14,16-tetraene-8,11-dione
CID 101101445
(3S,6S)-6-benzyl-3-(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione
CID 135023125

Frequently Asked Questions

What is the IUPAC name of (11S)-14-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-1,6,9,12-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9-tetraene-2,13-dione?
The IUPAC name of (11S)-14-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-1,6,9,12-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9-tetraene-2,13-dione (CID 156641717) is (11S)-14-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-1,6,9,12-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9-tetraene-2,13-dione.
What is the SMILES notation for (11S)-14-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-1,6,9,12-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9-tetraene-2,13-dione?
The canonical SMILES for (11S)-14-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-1,6,9,12-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9-tetraene-2,13-dione is CC(C)C[C@@H]1NC(=O)C(Cc2c[nH]c3ccccc23)n2c1nc1cnccc1c2=O.
What is the InChIKey of (11S)-14-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-1,6,9,12-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9-tetraene-2,13-dione?
The InChIKey is QLMPNNNTPGLVEA-LROBGIAVSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-13(2)9-18-21-26-19-12-24-8-7-16(19)23(30)28(21)20(22(29)27-18)10-14-11-25-17-6-4-3-5-15(14)17/h3-8,11-13,18,20,25H,9-10H2,1-2H3,(H,27,29)/t18-,20?/m0/s1.
What are the key properties of (11S)-14-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-1,6,9,12-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9-tetraene-2,13-dione?
(11S)-14-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-1,6,9,12-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9-tetraene-2,13-dione has a molecular weight of 401.47 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-14-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-1,6,9,12-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9-tetraene-2,13-dione is sourced from PubChem (CID 156641717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).