(6Z)-6-[(2-chloro-1-methoxy-2,3-dihydroindol-3-yl)methylidene]-2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione

C23H28ClN5O4 — CID 142041912

IUPAC(6Z)-6-[(2-chloro-1-methoxy-2,3-dihydroindol-3-yl)methylidene]-2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione
SMILESC=C1CNC(=O)/C(=C/C2c3ccccc3N(OC)C2Cl)NC(=O)CNC(=O)C2CCCCN12
InChIInChI=1S/C23H28ClN5O4/c1-14-12-25-22(31)17(11-16-15-7-3-4-8-18(15)29(33-2)21(16)24)27-20(30)13-26-23(32)19-9-5-6-10-28(14)19/h3-4,7-8,11,16,19,21H,1,5-6,9-10,12-13H2,2H3,(H,25,31)(H,26,32)(H,27,30)/b17-11-
InChIKeyOSXCDJKFWCLAPY-BOPFTXTBSA-N
MW473.96 g/mol
LogP1.33
Rot. Bonds2

About (6Z)-6-[(2-chloro-1-methoxy-2,3-dihydroindol-3-yl)methylidene]-2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione

(6Z)-6-[(2-chloro-1-methoxy-2,3-dihydroindol-3-yl)methylidene]-2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione (PubChem CID 142041912) has the molecular formula C23H28ClN5O4 and a molecular weight of 473.96 g/mol. Its IUPAC name is (6Z)-6-[(2-chloro-1-methoxy-2,3-dihydroindol-3-yl)methylidene]-2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione.

Molecular Properties

Compound Name(6Z)-6-[(2-chloro-1-methoxy-2,3-dihydroindol-3-yl)methylidene]-2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione
PubChem CID142041912
Molecular FormulaC23H28ClN5O4
Molecular Weight473.96 g/mol
Exact Mass473.18
IUPAC Name(6Z)-6-[(2-chloro-1-methoxy-2,3-dihydroindol-3-yl)methylidene]-2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione
SMILESC=C1CNC(=O)/C(=C/C2c3ccccc3N(OC)C2Cl)NC(=O)CNC(=O)C2CCCCN12
InChIInChI=1S/C23H28ClN5O4/c1-14-12-25-22(31)17(11-16-15-7-3-4-8-18(15)29(33-2)21(16)24)27-20(30)13-26-23(32)19-9-5-6-10-28(14)19/h3-4,7-8,11,16,19,21H,1,5-6,9-10,12-13H2,2H3,(H,25,31)(H,26,32)(H,27,30)/b17-11-
InChIKeyOSXCDJKFWCLAPY-BOPFTXTBSA-N
XLogP1.33
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.96
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione
CID 142041830
3-(4-hydroxy-3,4-dihydro-2H-quinolin-1-yl)azepan-2-one
CID 114337616
1-methoxy-3-methylindole;2-methylbutane;octane-3-thiol;1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
CID 142041951
2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one
CID 3127917
6-methyl-1,8-diazatricyclo[8.6.0.02,7]hexadeca-2,4,6-trien-9-one
CID 114240010
3-[4-(2-chlorophenyl)piperazin-1-yl]azepan-2-one
CID 17426374
butane;(2E)-2-butylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione;1-methoxy-3-methylindole;pentyl(phenylmethoxy)phosphinic acid
CID 142041938
(3aS,6R)-4-oxo-1,2,3,3a,5,6-hexahydropyrrolo[1,2-a][1,4]benzodiazepine-6-carboxamide
CID 69403962
acetaldehyde;2,3,4,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepine-1,5-dione
CID 123929692
butane;methyl acetate;octan-3-ol;2-(oxomethylidene)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione
CID 142041991
6-propan-2-yloxy-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one
CID 113393558
3-(4-propan-2-yl-2,3-dihydroquinoxalin-1-yl)piperidine-2,6-dione
CID 170625595

Frequently Asked Questions

What is the IUPAC name of (6Z)-6-[(2-chloro-1-methoxy-2,3-dihydroindol-3-yl)methylidene]-2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione?
The IUPAC name of (6Z)-6-[(2-chloro-1-methoxy-2,3-dihydroindol-3-yl)methylidene]-2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione (CID 142041912) is (6Z)-6-[(2-chloro-1-methoxy-2,3-dihydroindol-3-yl)methylidene]-2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione.
What is the SMILES notation for (6Z)-6-[(2-chloro-1-methoxy-2,3-dihydroindol-3-yl)methylidene]-2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione?
The canonical SMILES for (6Z)-6-[(2-chloro-1-methoxy-2,3-dihydroindol-3-yl)methylidene]-2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione is C=C1CNC(=O)/C(=C/C2c3ccccc3N(OC)C2Cl)NC(=O)CNC(=O)C2CCCCN12.
What is the InChIKey of (6Z)-6-[(2-chloro-1-methoxy-2,3-dihydroindol-3-yl)methylidene]-2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione?
The InChIKey is OSXCDJKFWCLAPY-BOPFTXTBSA-N. The full InChI is InChI=1S/C23H28ClN5O4/c1-14-12-25-22(31)17(11-16-15-7-3-4-8-18(15)29(33-2)21(16)24)27-20(30)13-26-23(32)19-9-5-6-10-28(14)19/h3-4,7-8,11,16,19,21H,1,5-6,9-10,12-13H2,2H3,(H,25,31)(H,26,32)(H,27,30)/b17-11-.
What are the key properties of (6Z)-6-[(2-chloro-1-methoxy-2,3-dihydroindol-3-yl)methylidene]-2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione?
(6Z)-6-[(2-chloro-1-methoxy-2,3-dihydroindol-3-yl)methylidene]-2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione has a molecular weight of 473.96 g/mol, XLogP of 1.33, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-6-[(2-chloro-1-methoxy-2,3-dihydroindol-3-yl)methylidene]-2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione is sourced from PubChem (CID 142041912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).