6-(5,6-dioxo-3-propan-2-yl-1H-indol-7-yl)-14-propan-2-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

C30H23N3O6 — CID 177065929

IUPAC6-(5,6-dioxo-3-propan-2-yl-1H-indol-7-yl)-14-propan-2-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(C)C1=C2NCC3C2=C(C(=O)C1=O)c1c[nH]c2c1=C3C(=O)C(=O)C=2C1=c2[nH]cc(C(C)C)c2=CC(=O)C1=O
InChIInChI=1S/C30H23N3O6/c1-9(2)12-6-31-23-11(12)5-15(34)26(35)21(23)22-25-18-14(8-33-25)19-17-13(20(18)29(38)30(22)39)7-32-24(17)16(10(3)4)27(36)28(19)37/h5-6,8-10,13,31-33H,7H2,1-4H3
InChIKeyCQACNPFDNWJFCM-UHFFFAOYSA-N
MW521.53 g/mol
LogP-1.25
Rot. Bonds3

About 6-(5,6-dioxo-3-propan-2-yl-1H-indol-7-yl)-14-propan-2-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

6-(5,6-dioxo-3-propan-2-yl-1H-indol-7-yl)-14-propan-2-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 177065929) has the molecular formula C30H23N3O6 and a molecular weight of 521.53 g/mol. Its IUPAC name is 6-(5,6-dioxo-3-propan-2-yl-1H-indol-7-yl)-14-propan-2-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 Name6-(5,6-dioxo-3-propan-2-yl-1H-indol-7-yl)-14-propan-2-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 CID177065929
Molecular FormulaC30H23N3O6
Molecular Weight521.53 g/mol
Exact Mass521.16
IUPAC Name6-(5,6-dioxo-3-propan-2-yl-1H-indol-7-yl)-14-propan-2-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(C)C1=C2NCC3C2=C(C(=O)C1=O)c1c[nH]c2c1=C3C(=O)C(=O)C=2C1=c2[nH]cc(C(C)C)c2=CC(=O)C1=O
InChIInChI=1S/C30H23N3O6/c1-9(2)12-6-31-23-11(12)5-15(34)26(35)21(23)22-25-18-14(8-33-25)19-17-13(20(18)29(38)30(22)39)7-32-24(17)16(10(3)4)27(36)28(19)37/h5-6,8-10,13,31-33H,7H2,1-4H3
InChIKeyCQACNPFDNWJFCM-UHFFFAOYSA-N
XLogP-1.25
TPSA146.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.53
LogP ≤ 5-1.25
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 6-(5,6-dioxo-3-propan-2-yl-1H-indol-7-yl)-14-propan-2-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 6-(5,6-dioxo-3-propan-2-yl-1H-indol-7-yl)-14-propan-2-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 177065929) is 6-(5,6-dioxo-3-propan-2-yl-1H-indol-7-yl)-14-propan-2-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 6-(5,6-dioxo-3-propan-2-yl-1H-indol-7-yl)-14-propan-2-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 6-(5,6-dioxo-3-propan-2-yl-1H-indol-7-yl)-14-propan-2-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(C)C1=C2NCC3C2=C(C(=O)C1=O)c1c[nH]c2c1=C3C(=O)C(=O)C=2C1=c2[nH]cc(C(C)C)c2=CC(=O)C1=O.
What is the InChIKey of 6-(5,6-dioxo-3-propan-2-yl-1H-indol-7-yl)-14-propan-2-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 CQACNPFDNWJFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N3O6/c1-9(2)12-6-31-23-11(12)5-15(34)26(35)21(23)22-25-18-14(8-33-25)19-17-13(20(18)29(38)30(22)39)7-32-24(17)16(10(3)4)27(36)28(19)37/h5-6,8-10,13,31-33H,7H2,1-4H3.
What are the key properties of 6-(5,6-dioxo-3-propan-2-yl-1H-indol-7-yl)-14-propan-2-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?
6-(5,6-dioxo-3-propan-2-yl-1H-indol-7-yl)-14-propan-2-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 521.53 g/mol, XLogP of -1.25, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5,6-dioxo-3-propan-2-yl-1H-indol-7-yl)-14-propan-2-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 177065929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).