N-(2-aminoethyl)-5-[[5-[[2-(diaminomethylideneamino)acetyl]amino]-1-benzofuran-2-carbonyl]amino]-4,5-dihydro-1H-indole-2-carboxamide

C23H26N8O4 — CID 142877528

IUPACN-(2-aminoethyl)-5-[[5-[[2-(diaminomethylideneamino)acetyl]amino]-1-benzofuran-2-carbonyl]amino]-4,5-dihydro-1H-indole-2-carboxamide
SMILESNCCNC(=O)c1cc2c([nH]1)C=CC(NC(=O)c1cc3cc(NC(=O)CN=C(N)N)ccc3o1)C2
InChIInChI=1S/C23H26N8O4/c24-5-6-27-21(33)17-9-12-7-15(1-3-16(12)31-17)30-22(34)19-10-13-8-14(2-4-18(13)35-19)29-20(32)11-28-23(25)26/h1-4,8-10,15,31H,5-7,11,24H2,(H,27,33)(H,29,32)(H,30,34)(H4,25,26,28)
InChIKeyAORMLUQEHVSILF-UHFFFAOYSA-N
MW478.51 g/mol
LogP0.03
Rot. Bonds8

About N-(2-aminoethyl)-5-[[5-[[2-(diaminomethylideneamino)acetyl]amino]-1-benzofuran-2-carbonyl]amino]-4,5-dihydro-1H-indole-2-carboxamide

N-(2-aminoethyl)-5-[[5-[[2-(diaminomethylideneamino)acetyl]amino]-1-benzofuran-2-carbonyl]amino]-4,5-dihydro-1H-indole-2-carboxamide (PubChem CID 142877528) has the molecular formula C23H26N8O4 and a molecular weight of 478.51 g/mol. Its IUPAC name is N-(2-aminoethyl)-5-[[5-[[2-(diaminomethylideneamino)acetyl]amino]-1-benzofuran-2-carbonyl]amino]-4,5-dihydro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-5-[[5-[[2-(diaminomethylideneamino)acetyl]amino]-1-benzofuran-2-carbonyl]amino]-4,5-dihydro-1H-indole-2-carboxamide
PubChem CID142877528
Molecular FormulaC23H26N8O4
Molecular Weight478.51 g/mol
Exact Mass478.21
IUPAC NameN-(2-aminoethyl)-5-[[5-[[2-(diaminomethylideneamino)acetyl]amino]-1-benzofuran-2-carbonyl]amino]-4,5-dihydro-1H-indole-2-carboxamide
SMILESNCCNC(=O)c1cc2c([nH]1)C=CC(NC(=O)c1cc3cc(NC(=O)CN=C(N)N)ccc3o1)C2
InChIInChI=1S/C23H26N8O4/c24-5-6-27-21(33)17-9-12-7-15(1-3-16(12)31-17)30-22(34)19-10-13-8-14(2-4-18(13)35-19)29-20(32)11-28-23(25)26/h1-4,8-10,15,31H,5-7,11,24H2,(H,27,33)(H,29,32)(H,30,34)(H4,25,26,28)
InChIKeyAORMLUQEHVSILF-UHFFFAOYSA-N
XLogP0.03
TPSA206.65 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.51
LogP ≤ 50.03
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-5-[[5-[[2-(diaminomethylideneamino)acetyl]amino]-1-benzofuran-2-carbonyl]amino]-4,5-dihydro-1H-indole-2-carboxamide?
The IUPAC name of N-(2-aminoethyl)-5-[[5-[[2-(diaminomethylideneamino)acetyl]amino]-1-benzofuran-2-carbonyl]amino]-4,5-dihydro-1H-indole-2-carboxamide (CID 142877528) is N-(2-aminoethyl)-5-[[5-[[2-(diaminomethylideneamino)acetyl]amino]-1-benzofuran-2-carbonyl]amino]-4,5-dihydro-1H-indole-2-carboxamide.
What is the SMILES notation for N-(2-aminoethyl)-5-[[5-[[2-(diaminomethylideneamino)acetyl]amino]-1-benzofuran-2-carbonyl]amino]-4,5-dihydro-1H-indole-2-carboxamide?
The canonical SMILES for N-(2-aminoethyl)-5-[[5-[[2-(diaminomethylideneamino)acetyl]amino]-1-benzofuran-2-carbonyl]amino]-4,5-dihydro-1H-indole-2-carboxamide is NCCNC(=O)c1cc2c([nH]1)C=CC(NC(=O)c1cc3cc(NC(=O)CN=C(N)N)ccc3o1)C2.
What is the InChIKey of N-(2-aminoethyl)-5-[[5-[[2-(diaminomethylideneamino)acetyl]amino]-1-benzofuran-2-carbonyl]amino]-4,5-dihydro-1H-indole-2-carboxamide?
The InChIKey is AORMLUQEHVSILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8O4/c24-5-6-27-21(33)17-9-12-7-15(1-3-16(12)31-17)30-22(34)19-10-13-8-14(2-4-18(13)35-19)29-20(32)11-28-23(25)26/h1-4,8-10,15,31H,5-7,11,24H2,(H,27,33)(H,29,32)(H,30,34)(H4,25,26,28).
What are the key properties of N-(2-aminoethyl)-5-[[5-[[2-(diaminomethylideneamino)acetyl]amino]-1-benzofuran-2-carbonyl]amino]-4,5-dihydro-1H-indole-2-carboxamide?
N-(2-aminoethyl)-5-[[5-[[2-(diaminomethylideneamino)acetyl]amino]-1-benzofuran-2-carbonyl]amino]-4,5-dihydro-1H-indole-2-carboxamide has a molecular weight of 478.51 g/mol, XLogP of 0.03, 8 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-5-[[5-[[2-(diaminomethylideneamino)acetyl]amino]-1-benzofuran-2-carbonyl]amino]-4,5-dihydro-1H-indole-2-carboxamide is sourced from PubChem (CID 142877528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).