ethane;1H-indole;1H-indole-3-carbaldehyde;1-(1H-indol-3-yl)propane-1,2-dione;3-[(E)-2-nitroethenyl]-1H-indole;3-propyl-1H-indole

C59H74N6O5 — CID 157453851

IUPACethane;1H-indole;1H-indole-3-carbaldehyde;1-(1H-indol-3-yl)propane-1,2-dione;3-[(E)-2-nitroethenyl]-1H-indole;3-propyl-1H-indole
SMILESCC.CC.CC.CC.CC.CC(=O)C(=O)c1c[nH]c2ccccc12.CCCc1c[nH]c2ccccc12.O=Cc1c[nH]c2ccccc12.O=[N+]([O-])/C=C/c1c[nH]c2ccccc12.c1ccc2[nH]ccc2c1
InChIInChI=1S/C11H9NO2.C11H13N.C10H8N2O2.C9H7NO.C8H7N.5C2H6/c1-7(13)11(14)9-6-12-10-5-3-2-4-8(9)10;1-2-5-9-8-12-11-7-4-3-6-10(9)11;13-12(14)6-5-8-7-11-10-4-2-1-3-9(8)10;11-6-7-5-10-9-4-2-1-3-8(7)9;1-2-4-8-7(3-1)5-6-9-8;5*1-2/h2-6,12H,1H3;3-4,6-8,12H,2,5H2,1H3;1-7,11H;1-6,10H;1-6,9H;5*1-2H3/b;;6-5+;;;;;;;
InChIKeyBTCRDVKAJXFQMK-PWQYJTPWSA-N
MW947.28 g/mol
LogP16.75
Rot. Bonds7

About ethane;1H-indole;1H-indole-3-carbaldehyde;1-(1H-indol-3-yl)propane-1,2-dione;3-[(E)-2-nitroethenyl]-1H-indole;3-propyl-1H-indole

ethane;1H-indole;1H-indole-3-carbaldehyde;1-(1H-indol-3-yl)propane-1,2-dione;3-[(E)-2-nitroethenyl]-1H-indole;3-propyl-1H-indole (PubChem CID 157453851) has the molecular formula C59H74N6O5 and a molecular weight of 947.28 g/mol. Its IUPAC name is ethane;1H-indole;1H-indole-3-carbaldehyde;1-(1H-indol-3-yl)propane-1,2-dione;3-[(E)-2-nitroethenyl]-1H-indole;3-propyl-1H-indole.

Molecular Properties

Compound Nameethane;1H-indole;1H-indole-3-carbaldehyde;1-(1H-indol-3-yl)propane-1,2-dione;3-[(E)-2-nitroethenyl]-1H-indole;3-propyl-1H-indole
PubChem CID157453851
Molecular FormulaC59H74N6O5
Molecular Weight947.28 g/mol
Exact Mass946.57
IUPAC Nameethane;1H-indole;1H-indole-3-carbaldehyde;1-(1H-indol-3-yl)propane-1,2-dione;3-[(E)-2-nitroethenyl]-1H-indole;3-propyl-1H-indole
SMILESCC.CC.CC.CC.CC.CC(=O)C(=O)c1c[nH]c2ccccc12.CCCc1c[nH]c2ccccc12.O=Cc1c[nH]c2ccccc12.O=[N+]([O-])/C=C/c1c[nH]c2ccccc12.c1ccc2[nH]ccc2c1
InChIInChI=1S/C11H9NO2.C11H13N.C10H8N2O2.C9H7NO.C8H7N.5C2H6/c1-7(13)11(14)9-6-12-10-5-3-2-4-8(9)10;1-2-5-9-8-12-11-7-4-3-6-10(9)11;13-12(14)6-5-8-7-11-10-4-2-1-3-9(8)10;11-6-7-5-10-9-4-2-1-3-8(7)9;1-2-4-8-7(3-1)5-6-9-8;5*1-2/h2-6,12H,1H3;3-4,6-8,12H,2,5H2,1H3;1-7,11H;1-6,10H;1-6,9H;5*1-2H3/b;;6-5+;;;;;;;
InChIKeyBTCRDVKAJXFQMK-PWQYJTPWSA-N
XLogP16.75
TPSA173.30 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.28
LogP ≤ 516.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;1H-indole;1H-indole-3-carbaldehyde;1-(1H-indol-3-yl)propane-1,2-dione;3-[(E)-2-nitroethenyl]-1H-indole;3-propyl-1H-indole?
The IUPAC name of ethane;1H-indole;1H-indole-3-carbaldehyde;1-(1H-indol-3-yl)propane-1,2-dione;3-[(E)-2-nitroethenyl]-1H-indole;3-propyl-1H-indole (CID 157453851) is ethane;1H-indole;1H-indole-3-carbaldehyde;1-(1H-indol-3-yl)propane-1,2-dione;3-[(E)-2-nitroethenyl]-1H-indole;3-propyl-1H-indole.
What is the SMILES notation for ethane;1H-indole;1H-indole-3-carbaldehyde;1-(1H-indol-3-yl)propane-1,2-dione;3-[(E)-2-nitroethenyl]-1H-indole;3-propyl-1H-indole?
The canonical SMILES for ethane;1H-indole;1H-indole-3-carbaldehyde;1-(1H-indol-3-yl)propane-1,2-dione;3-[(E)-2-nitroethenyl]-1H-indole;3-propyl-1H-indole is CC.CC.CC.CC.CC.CC(=O)C(=O)c1c[nH]c2ccccc12.CCCc1c[nH]c2ccccc12.O=Cc1c[nH]c2ccccc12.O=[N+]([O-])/C=C/c1c[nH]c2ccccc12.c1ccc2[nH]ccc2c1.
What is the InChIKey of ethane;1H-indole;1H-indole-3-carbaldehyde;1-(1H-indol-3-yl)propane-1,2-dione;3-[(E)-2-nitroethenyl]-1H-indole;3-propyl-1H-indole?
The InChIKey is BTCRDVKAJXFQMK-PWQYJTPWSA-N. The full InChI is InChI=1S/C11H9NO2.C11H13N.C10H8N2O2.C9H7NO.C8H7N.5C2H6/c1-7(13)11(14)9-6-12-10-5-3-2-4-8(9)10;1-2-5-9-8-12-11-7-4-3-6-10(9)11;13-12(14)6-5-8-7-11-10-4-2-1-3-9(8)10;11-6-7-5-10-9-4-2-1-3-8(7)9;1-2-4-8-7(3-1)5-6-9-8;5*1-2/h2-6,12H,1H3;3-4,6-8,12H,2,5H2,1H3;1-7,11H;1-6,10H;1-6,9H;5*1-2H3/b;;6-5+;;;;;;;.
What are the key properties of ethane;1H-indole;1H-indole-3-carbaldehyde;1-(1H-indol-3-yl)propane-1,2-dione;3-[(E)-2-nitroethenyl]-1H-indole;3-propyl-1H-indole?
ethane;1H-indole;1H-indole-3-carbaldehyde;1-(1H-indol-3-yl)propane-1,2-dione;3-[(E)-2-nitroethenyl]-1H-indole;3-propyl-1H-indole has a molecular weight of 947.28 g/mol, XLogP of 16.75, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1H-indole;1H-indole-3-carbaldehyde;1-(1H-indol-3-yl)propane-1,2-dione;3-[(E)-2-nitroethenyl]-1H-indole;3-propyl-1H-indole is sourced from PubChem (CID 157453851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).