ethane;N-[(E)-1H-indol-2-ylmethylideneamino]-4-[4-[[(E)-1H-indol-2-ylmethylideneamino]carbamoyl]phenyl]benzamide;N-[(E)-1H-indol-3-ylmethylideneamino]-4-[4-[[(E)-1H-indol-3-ylmethylideneamino]carbamoyl]phenyl]benzamide

C66H54N12O4 — CID 143915593

IUPACethane;N-[(E)-1H-indol-2-ylmethylideneamino]-4-[4-[[(E)-1H-indol-2-ylmethylideneamino]carbamoyl]phenyl]benzamide;N-[(E)-1H-indol-3-ylmethylideneamino]-4-[4-[[(E)-1H-indol-3-ylmethylideneamino]carbamoyl]phenyl]benzamide
SMILESCC.O=C(N/N=C/c1c[nH]c2ccccc12)c1ccc(-c2ccc(C(=O)N/N=C/c3c[nH]c4ccccc34)cc2)cc1.O=C(N/N=C/c1cc2ccccc2[nH]1)c1ccc(-c2ccc(C(=O)N/N=C/c3cc4ccccc4[nH]3)cc2)cc1
InChIInChI=1S/2C32H24N6O2.C2H6/c39-31(37-35-19-25-17-33-29-7-3-1-5-27(25)29)23-13-9-21(10-14-23)22-11-15-24(16-12-22)32(40)38-36-20-26-18-34-30-8-4-2-6-28(26)30;39-31(37-33-19-27-17-25-5-1-3-7-29(25)35-27)23-13-9-21(10-14-23)22-11-15-24(16-12-22)32(40)38-34-20-28-18-26-6-2-4-8-30(26)36-28;1-2/h1-20,33-34H,(H,37,39)(H,38,40);1-20,35-36H,(H,37,39)(H,38,40);1-2H3/b35-19+,36-20+;33-19+,34-20+;
InChIKeyKGVRKUMOMJHXFQ-AFHSUIKFSA-N
MW1079.24 g/mol
LogP12.71
Rot. Bonds14

About ethane;N-[(E)-1H-indol-2-ylmethylideneamino]-4-[4-[[(E)-1H-indol-2-ylmethylideneamino]carbamoyl]phenyl]benzamide;N-[(E)-1H-indol-3-ylmethylideneamino]-4-[4-[[(E)-1H-indol-3-ylmethylideneamino]carbamoyl]phenyl]benzamide

ethane;N-[(E)-1H-indol-2-ylmethylideneamino]-4-[4-[[(E)-1H-indol-2-ylmethylideneamino]carbamoyl]phenyl]benzamide;N-[(E)-1H-indol-3-ylmethylideneamino]-4-[4-[[(E)-1H-indol-3-ylmethylideneamino]carbamoyl]phenyl]benzamide (PubChem CID 143915593) has the molecular formula C66H54N12O4 and a molecular weight of 1079.24 g/mol. Its IUPAC name is ethane;N-[(E)-1H-indol-2-ylmethylideneamino]-4-[4-[[(E)-1H-indol-2-ylmethylideneamino]carbamoyl]phenyl]benzamide;N-[(E)-1H-indol-3-ylmethylideneamino]-4-[4-[[(E)-1H-indol-3-ylmethylideneamino]carbamoyl]phenyl]benzamide.

Molecular Properties

Compound Nameethane;N-[(E)-1H-indol-2-ylmethylideneamino]-4-[4-[[(E)-1H-indol-2-ylmethylideneamino]carbamoyl]phenyl]benzamide;N-[(E)-1H-indol-3-ylmethylideneamino]-4-[4-[[(E)-1H-indol-3-ylmethylideneamino]carbamoyl]phenyl]benzamide
PubChem CID143915593
Molecular FormulaC66H54N12O4
Molecular Weight1079.24 g/mol
Exact Mass1078.44
IUPAC Nameethane;N-[(E)-1H-indol-2-ylmethylideneamino]-4-[4-[[(E)-1H-indol-2-ylmethylideneamino]carbamoyl]phenyl]benzamide;N-[(E)-1H-indol-3-ylmethylideneamino]-4-[4-[[(E)-1H-indol-3-ylmethylideneamino]carbamoyl]phenyl]benzamide
SMILESCC.O=C(N/N=C/c1c[nH]c2ccccc12)c1ccc(-c2ccc(C(=O)N/N=C/c3c[nH]c4ccccc34)cc2)cc1.O=C(N/N=C/c1cc2ccccc2[nH]1)c1ccc(-c2ccc(C(=O)N/N=C/c3cc4ccccc4[nH]3)cc2)cc1
InChIInChI=1S/2C32H24N6O2.C2H6/c39-31(37-35-19-25-17-33-29-7-3-1-5-27(25)29)23-13-9-21(10-14-23)22-11-15-24(16-12-22)32(40)38-36-20-26-18-34-30-8-4-2-6-28(26)30;39-31(37-33-19-27-17-25-5-1-3-7-29(25)35-27)23-13-9-21(10-14-23)22-11-15-24(16-12-22)32(40)38-34-20-28-18-26-6-2-4-8-30(26)36-28;1-2/h1-20,33-34H,(H,37,39)(H,38,40);1-20,35-36H,(H,37,39)(H,38,40);1-2H3/b35-19+,36-20+;33-19+,34-20+;
InChIKeyKGVRKUMOMJHXFQ-AFHSUIKFSA-N
XLogP12.71
TPSA229.00 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001079.24
LogP ≤ 512.71
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethane;N-[(E)-1H-indol-2-ylmethylideneamino]-4-[4-[[(E)-1H-indol-2-ylmethylideneamino]carbamoyl]phenyl]benzamide;N-[(E)-1H-indol-3-ylmethylideneamino]-4-[4-[[(E)-1H-indol-3-ylmethylideneamino]carbamoyl]phenyl]benzamide with MolForge

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Related Compounds

Benzoic acid (1H-indol-3-ylmethylene)-hydrazide
CID 135495642
GR 94800
CID 5487475
Ruxotemitide
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3-(4-{7-[4-(5-carbamoyl-1H-3-indolyl)-3-cyclohexenylamino]heptylamino}-1-cyclohexenyl)-1H-5-indolecarboxamide
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Bz-Ala-Ala-Trp-Phe-Pro-Pro-Nle-NH2
CID 44302816
substance P (4-11), Pro(4)-Trp-(7,9,10)-Phe(11)-
CID 16131296
(2S)-1-(1H-indole-3-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1H-indole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 58768790
5-Biphenyl-4-yl-2H-pyrazole-3-carboxylic acid (1H-indol-3-ylmethylene)-hydrazide
CID 135501767
N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]-1H-indole-4-carboxamide
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N-[3-[3-[(E)-pyrrol-1-yliminomethyl]-2H-indazole-6-carbonyl]phenyl]-1H-indole-4-carboxamide
CID 135779195
2-(4-(Di(1H-indol-3-yl)methyl)benzoyl)-N-(o-tolyl)hydrazinecarbothioamide (1)
CID 122164636
Tryptophyl-arginyl-tryptophyl-tryptophyl-tryptophyl-tryptophanamide
CID 49768327

Frequently Asked Questions

What is the IUPAC name of ethane;N-[(E)-1H-indol-2-ylmethylideneamino]-4-[4-[[(E)-1H-indol-2-ylmethylideneamino]carbamoyl]phenyl]benzamide;N-[(E)-1H-indol-3-ylmethylideneamino]-4-[4-[[(E)-1H-indol-3-ylmethylideneamino]carbamoyl]phenyl]benzamide?
The IUPAC name of ethane;N-[(E)-1H-indol-2-ylmethylideneamino]-4-[4-[[(E)-1H-indol-2-ylmethylideneamino]carbamoyl]phenyl]benzamide;N-[(E)-1H-indol-3-ylmethylideneamino]-4-[4-[[(E)-1H-indol-3-ylmethylideneamino]carbamoyl]phenyl]benzamide (CID 143915593) is ethane;N-[(E)-1H-indol-2-ylmethylideneamino]-4-[4-[[(E)-1H-indol-2-ylmethylideneamino]carbamoyl]phenyl]benzamide;N-[(E)-1H-indol-3-ylmethylideneamino]-4-[4-[[(E)-1H-indol-3-ylmethylideneamino]carbamoyl]phenyl]benzamide.
What is the SMILES notation for ethane;N-[(E)-1H-indol-2-ylmethylideneamino]-4-[4-[[(E)-1H-indol-2-ylmethylideneamino]carbamoyl]phenyl]benzamide;N-[(E)-1H-indol-3-ylmethylideneamino]-4-[4-[[(E)-1H-indol-3-ylmethylideneamino]carbamoyl]phenyl]benzamide?
The canonical SMILES for ethane;N-[(E)-1H-indol-2-ylmethylideneamino]-4-[4-[[(E)-1H-indol-2-ylmethylideneamino]carbamoyl]phenyl]benzamide;N-[(E)-1H-indol-3-ylmethylideneamino]-4-[4-[[(E)-1H-indol-3-ylmethylideneamino]carbamoyl]phenyl]benzamide is CC.O=C(N/N=C/c1c[nH]c2ccccc12)c1ccc(-c2ccc(C(=O)N/N=C/c3c[nH]c4ccccc34)cc2)cc1.O=C(N/N=C/c1cc2ccccc2[nH]1)c1ccc(-c2ccc(C(=O)N/N=C/c3cc4ccccc4[nH]3)cc2)cc1.
What is the InChIKey of ethane;N-[(E)-1H-indol-2-ylmethylideneamino]-4-[4-[[(E)-1H-indol-2-ylmethylideneamino]carbamoyl]phenyl]benzamide;N-[(E)-1H-indol-3-ylmethylideneamino]-4-[4-[[(E)-1H-indol-3-ylmethylideneamino]carbamoyl]phenyl]benzamide?
The InChIKey is KGVRKUMOMJHXFQ-AFHSUIKFSA-N. The full InChI is InChI=1S/2C32H24N6O2.C2H6/c39-31(37-35-19-25-17-33-29-7-3-1-5-27(25)29)23-13-9-21(10-14-23)22-11-15-24(16-12-22)32(40)38-36-20-26-18-34-30-8-4-2-6-28(26)30;39-31(37-33-19-27-17-25-5-1-3-7-29(25)35-27)23-13-9-21(10-14-23)22-11-15-24(16-12-22)32(40)38-34-20-28-18-26-6-2-4-8-30(26)36-28;1-2/h1-20,33-34H,(H,37,39)(H,38,40);1-20,35-36H,(H,37,39)(H,38,40);1-2H3/b35-19+,36-20+;33-19+,34-20+;.
What are the key properties of ethane;N-[(E)-1H-indol-2-ylmethylideneamino]-4-[4-[[(E)-1H-indol-2-ylmethylideneamino]carbamoyl]phenyl]benzamide;N-[(E)-1H-indol-3-ylmethylideneamino]-4-[4-[[(E)-1H-indol-3-ylmethylideneamino]carbamoyl]phenyl]benzamide?
ethane;N-[(E)-1H-indol-2-ylmethylideneamino]-4-[4-[[(E)-1H-indol-2-ylmethylideneamino]carbamoyl]phenyl]benzamide;N-[(E)-1H-indol-3-ylmethylideneamino]-4-[4-[[(E)-1H-indol-3-ylmethylideneamino]carbamoyl]phenyl]benzamide has a molecular weight of 1079.24 g/mol, XLogP of 12.71, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(E)-1H-indol-2-ylmethylideneamino]-4-[4-[[(E)-1H-indol-2-ylmethylideneamino]carbamoyl]phenyl]benzamide;N-[(E)-1H-indol-3-ylmethylideneamino]-4-[4-[[(E)-1H-indol-3-ylmethylideneamino]carbamoyl]phenyl]benzamide is sourced from PubChem (CID 143915593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).