13-phenylspiro[17-oxa-14,15-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12,15-hexaene-11,3'-1H-indole]-2',8,9-trione

C27H15N3O4 — CID 122227207

IUPAC13-phenylspiro[17-oxa-14,15-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12,15-hexaene-11,3'-1H-indole]-2',8,9-trione
SMILESO=C1C(=O)c2ccccc2C2=C1C1(C(=O)Nc3ccccc31)c1c(n[nH]c1-c1ccccc1)O2
InChIInChI=1S/C27H15N3O4/c31-22-15-10-4-5-11-16(15)24-20(23(22)32)27(17-12-6-7-13-18(17)28-26(27)33)19-21(29-30-25(19)34-24)14-8-2-1-3-9-14/h1-13H,(H,28,33)(H,29,30)
InChIKeyHZEHWYLXFRPYRA-UHFFFAOYSA-N
MW445.43 g/mol
LogP3.88
Rot. Bonds1

About 13-phenylspiro[17-oxa-14,15-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12,15-hexaene-11,3'-1H-indole]-2',8,9-trione

13-phenylspiro[17-oxa-14,15-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12,15-hexaene-11,3'-1H-indole]-2',8,9-trione (PubChem CID 122227207) has the molecular formula C27H15N3O4 and a molecular weight of 445.43 g/mol. Its IUPAC name is 13-phenylspiro[17-oxa-14,15-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12,15-hexaene-11,3'-1H-indole]-2',8,9-trione.

Molecular Properties

Compound Name13-phenylspiro[17-oxa-14,15-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12,15-hexaene-11,3'-1H-indole]-2',8,9-trione
PubChem CID122227207
Molecular FormulaC27H15N3O4
Molecular Weight445.43 g/mol
Exact Mass445.11
IUPAC Name13-phenylspiro[17-oxa-14,15-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12,15-hexaene-11,3'-1H-indole]-2',8,9-trione
SMILESO=C1C(=O)c2ccccc2C2=C1C1(C(=O)Nc3ccccc31)c1c(n[nH]c1-c1ccccc1)O2
InChIInChI=1S/C27H15N3O4/c31-22-15-10-4-5-11-16(15)24-20(23(22)32)27(17-12-6-7-13-18(17)28-26(27)33)19-21(29-30-25(19)34-24)14-8-2-1-3-9-14/h1-13H,(H,28,33)(H,29,30)
InChIKeyHZEHWYLXFRPYRA-UHFFFAOYSA-N
XLogP3.88
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.43
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(3S)-6'-amino-2-oxo-3'-phenylspiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carbonitrile
CID 1036077
6-amino-1'-methyl-2'-oxo-3-phenylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 3992081
(3R)-6'-amino-5-chloro-3'-(4-methylphenyl)-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carbonitrile
CID 1006141
5'-nitro-6-phenylspiro[11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-triene-8,3'-1H-indole]-2',10-dione
CID 136961453
6'-amino-2-oxo-3'-(phenylsulfanylmethyl)spiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carbonitrile
CID 2961995
methyl 6'-amino-3'-methyl-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carboxylate
CID 3520149
2',8',8'-trimethylspiro[1H-indole-3,5'-7,9-dihydro-3H-chromeno[2,3-d]pyrimidine]-2,4',6'-trione
CID 46901853
(3R)-3'-methyl-1'-phenylspiro[1H-indole-3,4'-7,8-dihydro-6H-chromeno[3,2-d]pyrazole]-2,5'-dione
CID 139177211
3,3-bis(2-hydroxy-3-methylphenyl)-1H-indol-2-one
CID 54065813
(4S)-6-amino-1'-[(4-fluorophenyl)methyl]-2'-oxo-3-phenylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 1402881
2-[(4S)-6-amino-5-cyano-3-(4-fluorophenyl)-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl]acetic acid
CID 1044786
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

Frequently Asked Questions

What is the IUPAC name of 13-phenylspiro[17-oxa-14,15-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12,15-hexaene-11,3'-1H-indole]-2',8,9-trione?
The IUPAC name of 13-phenylspiro[17-oxa-14,15-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12,15-hexaene-11,3'-1H-indole]-2',8,9-trione (CID 122227207) is 13-phenylspiro[17-oxa-14,15-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12,15-hexaene-11,3'-1H-indole]-2',8,9-trione.
What is the SMILES notation for 13-phenylspiro[17-oxa-14,15-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12,15-hexaene-11,3'-1H-indole]-2',8,9-trione?
The canonical SMILES for 13-phenylspiro[17-oxa-14,15-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12,15-hexaene-11,3'-1H-indole]-2',8,9-trione is O=C1C(=O)c2ccccc2C2=C1C1(C(=O)Nc3ccccc31)c1c(n[nH]c1-c1ccccc1)O2.
What is the InChIKey of 13-phenylspiro[17-oxa-14,15-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12,15-hexaene-11,3'-1H-indole]-2',8,9-trione?
The InChIKey is HZEHWYLXFRPYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15N3O4/c31-22-15-10-4-5-11-16(15)24-20(23(22)32)27(17-12-6-7-13-18(17)28-26(27)33)19-21(29-30-25(19)34-24)14-8-2-1-3-9-14/h1-13H,(H,28,33)(H,29,30).
What are the key properties of 13-phenylspiro[17-oxa-14,15-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12,15-hexaene-11,3'-1H-indole]-2',8,9-trione?
13-phenylspiro[17-oxa-14,15-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12,15-hexaene-11,3'-1H-indole]-2',8,9-trione has a molecular weight of 445.43 g/mol, XLogP of 3.88, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-phenylspiro[17-oxa-14,15-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12,15-hexaene-11,3'-1H-indole]-2',8,9-trione is sourced from PubChem (CID 122227207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).