(1'S,3S,12'R)-12'-methylspiro[1H-indole-3,16'-2,10,13-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,10-tetraene]-2,3',14'-trione

C21H16N4O3 — CID 44569340

IUPAC(1'S,3S,12'R)-12'-methylspiro[1H-indole-3,16'-2,10,13-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,10-tetraene]-2,3',14'-trione
SMILESC[C@@]12NC(=O)[C@H](C[C@@]13C(=O)Nc1ccccc13)n1c2nc2ccccc2c1=O
InChIInChI=1S/C21H16N4O3/c1-20-18-22-13-8-4-2-6-11(13)17(27)25(18)15(16(26)24-20)10-21(20)12-7-3-5-9-14(12)23-19(21)28/h2-9,15H,10H2,1H3,(H,23,28)(H,24,26)/t15-,20-,21+/m0/s1
InChIKeyCOXWNIZQNAMTQL-ONGXBYRLSA-N
MW372.38 g/mol
LogP1.58
Rot. Bonds

About (1'S,3S,12'R)-12'-methylspiro[1H-indole-3,16'-2,10,13-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,10-tetraene]-2,3',14'-trione

(1'S,3S,12'R)-12'-methylspiro[1H-indole-3,16'-2,10,13-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,10-tetraene]-2,3',14'-trione (PubChem CID 44569340) has the molecular formula C21H16N4O3 and a molecular weight of 372.38 g/mol. Its IUPAC name is (1'S,3S,12'R)-12'-methylspiro[1H-indole-3,16'-2,10,13-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,10-tetraene]-2,3',14'-trione.

Molecular Properties

Compound Name(1'S,3S,12'R)-12'-methylspiro[1H-indole-3,16'-2,10,13-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,10-tetraene]-2,3',14'-trione
PubChem CID44569340
Molecular FormulaC21H16N4O3
Molecular Weight372.38 g/mol
Exact Mass372.12
IUPAC Name(1'S,3S,12'R)-12'-methylspiro[1H-indole-3,16'-2,10,13-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,10-tetraene]-2,3',14'-trione
SMILESC[C@@]12NC(=O)[C@H](C[C@@]13C(=O)Nc1ccccc13)n1c2nc2ccccc2c1=O
InChIInChI=1S/C21H16N4O3/c1-20-18-22-13-8-4-2-6-11(13)17(27)25(18)15(16(26)24-20)10-21(20)12-7-3-5-9-14(12)23-19(21)28/h2-9,15H,10H2,1H3,(H,23,28)(H,24,26)/t15-,20-,21+/m0/s1
InChIKeyCOXWNIZQNAMTQL-ONGXBYRLSA-N
XLogP1.58
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1'S,3S,12'R)-12'-methylspiro[1H-indole-3,16'-2,10,13-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,10-tetraene]-2,3',14'-trione with MolForge

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Related Compounds

(1'S,3S,12'R)-12'-propan-2-ylspiro[1H-indole-3,16'-2,10,13-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,10-tetraene]-2,3',14'-trione
CID 44569629
(1R,2'S,3'aS,12R,14R)-2',12-dimethylspiro[13-oxa-2,10,17-triazatetracyclo[10.3.2.02,11.04,9]heptadeca-4,6,8,10-tetraene-14,4'-3,3a-dihydro-2H-imidazo[1,2-a]indole]-1',3,16-trione
CID 15224333
(2'S,3'aS,12R,14S)-2',12-dimethylspiro[13-oxa-2,10,17-triazatetracyclo[10.3.2.02,11.04,9]heptadeca-4,6,8,10-tetraene-14,4'-3,3a-dihydro-2H-imidazo[1,2-a]indole]-1',3,16-trione
CID 163025301
(1R,2'S,3'aR,12R,14R)-2'-butan-2-yl-12-methylspiro[13-oxa-2,10,17-triazatetracyclo[10.3.2.02,11.04,9]heptadeca-4,6,8,10-tetraene-14,4'-3,3a-dihydro-2H-imidazo[1,2-a]indole]-1',3,16-trione
CID 156581721
(1S,12R,13R,17S)-12-methyl-15-phenyl-2,10,15,19-tetrazapentacyclo[10.5.2.02,11.04,9.013,17]nonadeca-4,6,8,10-tetraene-3,14,16,18-tetrone
CID 44569559
(1S,3R,12S,14S,27R)-12-hydroxy-3-methyl-2,5,15,23,25-pentazaheptacyclo[12.10.2.12,5.06,11.015,24.017,22.012,27]heptacosa-6,8,10,17,19,21,23-heptaene-4,16,26-trione
CID 156581719
(1'S,8S,12'S)-spiro[1,10-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6-triene-8,16'-2,10,13-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,10-tetraene]-3',14',15-trione
CID 102030942
spiro[1H-indole-3,3'-2,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine]-1',2-dione
CID 60526057
(3R)-3-methyl-2,3-dihydro-[1,3]oxazolo[2,3-b]quinazolin-5-one
CID 11367672
6-ethyl-5,6-dihydroquinazolino[4,3-b]quinazolin-8-one
CID 135453196
1'-ethyl-2',2'-dimethylspiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 15453222
6-cyclopentyl-6-hydroxyindolo[2,1-b]quinazolin-12-one
CID 135029602

Frequently Asked Questions

What is the IUPAC name of (1'S,3S,12'R)-12'-methylspiro[1H-indole-3,16'-2,10,13-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,10-tetraene]-2,3',14'-trione?
The IUPAC name of (1'S,3S,12'R)-12'-methylspiro[1H-indole-3,16'-2,10,13-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,10-tetraene]-2,3',14'-trione (CID 44569340) is (1'S,3S,12'R)-12'-methylspiro[1H-indole-3,16'-2,10,13-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,10-tetraene]-2,3',14'-trione.
What is the SMILES notation for (1'S,3S,12'R)-12'-methylspiro[1H-indole-3,16'-2,10,13-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,10-tetraene]-2,3',14'-trione?
The canonical SMILES for (1'S,3S,12'R)-12'-methylspiro[1H-indole-3,16'-2,10,13-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,10-tetraene]-2,3',14'-trione is C[C@@]12NC(=O)[C@H](C[C@@]13C(=O)Nc1ccccc13)n1c2nc2ccccc2c1=O.
What is the InChIKey of (1'S,3S,12'R)-12'-methylspiro[1H-indole-3,16'-2,10,13-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,10-tetraene]-2,3',14'-trione?
The InChIKey is COXWNIZQNAMTQL-ONGXBYRLSA-N. The full InChI is InChI=1S/C21H16N4O3/c1-20-18-22-13-8-4-2-6-11(13)17(27)25(18)15(16(26)24-20)10-21(20)12-7-3-5-9-14(12)23-19(21)28/h2-9,15H,10H2,1H3,(H,23,28)(H,24,26)/t15-,20-,21+/m0/s1.
What are the key properties of (1'S,3S,12'R)-12'-methylspiro[1H-indole-3,16'-2,10,13-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,10-tetraene]-2,3',14'-trione?
(1'S,3S,12'R)-12'-methylspiro[1H-indole-3,16'-2,10,13-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,10-tetraene]-2,3',14'-trione has a molecular weight of 372.38 g/mol, XLogP of 1.58, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,3S,12'R)-12'-methylspiro[1H-indole-3,16'-2,10,13-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,10-tetraene]-2,3',14'-trione is sourced from PubChem (CID 44569340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).