5-methylspiro[1H-indole-3,13'-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene]-2,11',15'-trione

C27H15NO6 — CID 122374997

IUPAC5-methylspiro[1H-indole-3,13'-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene]-2,11',15'-trione
SMILESCc1ccc2c(c1)C1(C(=O)N2)c2c(c3ccccc3oc2=O)Oc2c1c(=O)oc1ccccc21
InChIInChI=1S/C27H15NO6/c1-13-10-11-17-16(12-13)27(26(31)28-17)20-22(14-6-2-4-8-18(14)32-24(20)29)34-23-15-7-3-5-9-19(15)33-25(30)21(23)27/h2-12H,1H3,(H,28,31)
InChIKeyHVHOPVABOUAJHA-UHFFFAOYSA-N
MW449.42 g/mol
LogP4.60
Rot. Bonds

About 5-methylspiro[1H-indole-3,13'-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene]-2,11',15'-trione

5-methylspiro[1H-indole-3,13'-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene]-2,11',15'-trione (PubChem CID 122374997) has the molecular formula C27H15NO6 and a molecular weight of 449.42 g/mol. Its IUPAC name is 5-methylspiro[1H-indole-3,13'-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene]-2,11',15'-trione.

Molecular Properties

Compound Name5-methylspiro[1H-indole-3,13'-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene]-2,11',15'-trione
PubChem CID122374997
Molecular FormulaC27H15NO6
Molecular Weight449.42 g/mol
Exact Mass449.09
IUPAC Name5-methylspiro[1H-indole-3,13'-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene]-2,11',15'-trione
SMILESCc1ccc2c(c1)C1(C(=O)N2)c2c(c3ccccc3oc2=O)Oc2c1c(=O)oc1ccccc21
InChIInChI=1S/C27H15NO6/c1-13-10-11-17-16(12-13)27(26(31)28-17)20-22(14-6-2-4-8-18(14)32-24(20)29)34-23-15-7-3-5-9-19(15)33-25(30)21(23)27/h2-12H,1H3,(H,28,31)
InChIKeyHVHOPVABOUAJHA-UHFFFAOYSA-N
XLogP4.60
TPSA98.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.42
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-methylspiro[1H-indole-3,13'-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene]-2,11',15'-trione with MolForge

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Related Compounds

(3S)-2'-amino-5-chloro-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile
CID 41009569
2-methoxyethyl 2'-amino-5-bromo-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]chromene]-3'-carboxylate
CID 171985469
5',15-dimethylspiro[11-oxa-13,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12,15-heptaene-17,3'-1H-indole]-2'-one
CID 134716469
13'-methyl-5-nitrospiro[1H-indole-3,11'-8,15-dioxa-14,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12(16),13-hexaene]-2,9'-dione
CID 137279413
2'-amino-5,6'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]quinoline]-3'-carbonitrile
CID 5299353
2'-amino-8',9'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile
CID 134834162
ethyl (3S)-2'-amino-1,5-dimethyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carboxylate
CID 41075065
5'-amino-5,18',19'-trimethyl-2-oxospiro[1H-indole-3,3'-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16(21),17,19-decaene]-4'-carbonitrile
CID 102203720
(3S)-2'-amino-8',10'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile
CID 98609919
2-methylxanthen-9-one;xanthen-9-one
CID 70546954
benzyl (3S)-3'-amino-5-bromo-2,5'-dioxospiro[1H-indole-3,1'-pyrano[2,3-c]chromene]-2'-carboxylate
CID 94855555
(3R,3'R,12'R)-spiro[1H-indole-3,13'-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),4,6,8,17,19,21-heptaene]-2,11',15'-trione
CID 40845195

Frequently Asked Questions

What is the IUPAC name of 5-methylspiro[1H-indole-3,13'-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene]-2,11',15'-trione?
The IUPAC name of 5-methylspiro[1H-indole-3,13'-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene]-2,11',15'-trione (CID 122374997) is 5-methylspiro[1H-indole-3,13'-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene]-2,11',15'-trione.
What is the SMILES notation for 5-methylspiro[1H-indole-3,13'-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene]-2,11',15'-trione?
The canonical SMILES for 5-methylspiro[1H-indole-3,13'-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene]-2,11',15'-trione is Cc1ccc2c(c1)C1(C(=O)N2)c2c(c3ccccc3oc2=O)Oc2c1c(=O)oc1ccccc21.
What is the InChIKey of 5-methylspiro[1H-indole-3,13'-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene]-2,11',15'-trione?
The InChIKey is HVHOPVABOUAJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15NO6/c1-13-10-11-17-16(12-13)27(26(31)28-17)20-22(14-6-2-4-8-18(14)32-24(20)29)34-23-15-7-3-5-9-19(15)33-25(30)21(23)27/h2-12H,1H3,(H,28,31).
What are the key properties of 5-methylspiro[1H-indole-3,13'-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene]-2,11',15'-trione?
5-methylspiro[1H-indole-3,13'-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene]-2,11',15'-trione has a molecular weight of 449.42 g/mol, XLogP of 4.60, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylspiro[1H-indole-3,13'-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene]-2,11',15'-trione is sourced from PubChem (CID 122374997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).