ethane;14-methyl-6-(3-methyl-5,6-dioxo-1H-indol-7-yl)-4,12-diazapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,9(18),13-pentaene-7,8,15,16-tetrone

C30H27N3O6 — CID 176935505

IUPACethane;14-methyl-6-(3-methyl-5,6-dioxo-1H-indol-7-yl)-4,12-diazapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,9(18),13-pentaene-7,8,15,16-tetrone
SMILESCC.CC.CC1=C2NCC3C2=C(C(=O)C1=O)c1c[nH]c2c1=C3C(=O)C(=O)C=2C1=c2[nH]cc(C)c2=CC(=O)C1=O
InChIInChI=1S/C26H15N3O6.2C2H6/c1-7-4-27-20-9(7)3-12(30)23(32)17(20)18-21-14-11(6-29-21)15-13-10(16(14)25(34)26(18)35)5-28-19(13)8(2)22(31)24(15)33;2*1-2/h3-4,6,10,27-29H,5H2,1-2H3;2*1-2H3
InChIKeyQADQDFXMQSJYMS-UHFFFAOYSA-N
MW525.56 g/mol
LogP-0.65
Rot. Bonds1

About ethane;14-methyl-6-(3-methyl-5,6-dioxo-1H-indol-7-yl)-4,12-diazapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,9(18),13-pentaene-7,8,15,16-tetrone

ethane;14-methyl-6-(3-methyl-5,6-dioxo-1H-indol-7-yl)-4,12-diazapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,9(18),13-pentaene-7,8,15,16-tetrone (PubChem CID 176935505) has the molecular formula C30H27N3O6 and a molecular weight of 525.56 g/mol. Its IUPAC name is ethane;14-methyl-6-(3-methyl-5,6-dioxo-1H-indol-7-yl)-4,12-diazapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,9(18),13-pentaene-7,8,15,16-tetrone.

Molecular Properties

Compound Nameethane;14-methyl-6-(3-methyl-5,6-dioxo-1H-indol-7-yl)-4,12-diazapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,9(18),13-pentaene-7,8,15,16-tetrone
PubChem CID176935505
Molecular FormulaC30H27N3O6
Molecular Weight525.56 g/mol
Exact Mass525.19
IUPAC Nameethane;14-methyl-6-(3-methyl-5,6-dioxo-1H-indol-7-yl)-4,12-diazapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,9(18),13-pentaene-7,8,15,16-tetrone
SMILESCC.CC.CC1=C2NCC3C2=C(C(=O)C1=O)c1c[nH]c2c1=C3C(=O)C(=O)C=2C1=c2[nH]cc(C)c2=CC(=O)C1=O
InChIInChI=1S/C26H15N3O6.2C2H6/c1-7-4-27-20-9(7)3-12(30)23(32)17(20)18-21-14-11(6-29-21)15-13-10(16(14)25(34)26(18)35)5-28-19(13)8(2)22(31)24(15)33;2*1-2/h3-4,6,10,27-29H,5H2,1-2H3;2*1-2H3
InChIKeyQADQDFXMQSJYMS-UHFFFAOYSA-N
XLogP-0.65
TPSA146.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.56
LogP ≤ 5-0.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;14-methyl-6-(3-methyl-5,6-dioxo-1H-indol-7-yl)-4,12-diazapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,9(18),13-pentaene-7,8,15,16-tetrone?
The IUPAC name of ethane;14-methyl-6-(3-methyl-5,6-dioxo-1H-indol-7-yl)-4,12-diazapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,9(18),13-pentaene-7,8,15,16-tetrone (CID 176935505) is ethane;14-methyl-6-(3-methyl-5,6-dioxo-1H-indol-7-yl)-4,12-diazapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,9(18),13-pentaene-7,8,15,16-tetrone.
What is the SMILES notation for ethane;14-methyl-6-(3-methyl-5,6-dioxo-1H-indol-7-yl)-4,12-diazapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,9(18),13-pentaene-7,8,15,16-tetrone?
The canonical SMILES for ethane;14-methyl-6-(3-methyl-5,6-dioxo-1H-indol-7-yl)-4,12-diazapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,9(18),13-pentaene-7,8,15,16-tetrone is CC.CC.CC1=C2NCC3C2=C(C(=O)C1=O)c1c[nH]c2c1=C3C(=O)C(=O)C=2C1=c2[nH]cc(C)c2=CC(=O)C1=O.
What is the InChIKey of ethane;14-methyl-6-(3-methyl-5,6-dioxo-1H-indol-7-yl)-4,12-diazapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,9(18),13-pentaene-7,8,15,16-tetrone?
The InChIKey is QADQDFXMQSJYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15N3O6.2C2H6/c1-7-4-27-20-9(7)3-12(30)23(32)17(20)18-21-14-11(6-29-21)15-13-10(16(14)25(34)26(18)35)5-28-19(13)8(2)22(31)24(15)33;2*1-2/h3-4,6,10,27-29H,5H2,1-2H3;2*1-2H3.
What are the key properties of ethane;14-methyl-6-(3-methyl-5,6-dioxo-1H-indol-7-yl)-4,12-diazapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,9(18),13-pentaene-7,8,15,16-tetrone?
ethane;14-methyl-6-(3-methyl-5,6-dioxo-1H-indol-7-yl)-4,12-diazapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,9(18),13-pentaene-7,8,15,16-tetrone has a molecular weight of 525.56 g/mol, XLogP of -0.65, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;14-methyl-6-(3-methyl-5,6-dioxo-1H-indol-7-yl)-4,12-diazapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,9(18),13-pentaene-7,8,15,16-tetrone is sourced from PubChem (CID 176935505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).