5-N-[2-(diaminomethylideneamino)ethyl]-2-N-[2-[2-(diaminomethylideneamino)ethylcarbamoyl]-1-benzothiophen-5-yl]-1H-indole-2,5-dicarboxamide

C25H28N10O3S — CID 10256947

IUPAC5-N-[2-(diaminomethylideneamino)ethyl]-2-N-[2-[2-(diaminomethylideneamino)ethylcarbamoyl]-1-benzothiophen-5-yl]-1H-indole-2,5-dicarboxamide
SMILESNC(N)=NCCNC(=O)c1ccc2[nH]c(C(=O)Nc3ccc4sc(C(=O)NCCN=C(N)N)cc4c3)cc2c1
InChIInChI=1S/C25H28N10O3S/c26-24(27)32-7-5-30-21(36)13-1-3-17-14(9-13)11-18(35-17)22(37)34-16-2-4-19-15(10-16)12-20(39-19)23(38)31-6-8-33-25(28)29/h1-4,9-12,35H,5-8H2,(H,30,36)(H,31,38)(H,34,37)(H4,26,27,32)(H4,28,29,33)
InChIKeyIYEJZHCRSPOYLA-UHFFFAOYSA-N
MW548.63 g/mol
LogP0.64
Rot. Bonds10

About 5-N-[2-(diaminomethylideneamino)ethyl]-2-N-[2-[2-(diaminomethylideneamino)ethylcarbamoyl]-1-benzothiophen-5-yl]-1H-indole-2,5-dicarboxamide

5-N-[2-(diaminomethylideneamino)ethyl]-2-N-[2-[2-(diaminomethylideneamino)ethylcarbamoyl]-1-benzothiophen-5-yl]-1H-indole-2,5-dicarboxamide (PubChem CID 10256947) has the molecular formula C25H28N10O3S and a molecular weight of 548.63 g/mol. Its IUPAC name is 5-N-[2-(diaminomethylideneamino)ethyl]-2-N-[2-[2-(diaminomethylideneamino)ethylcarbamoyl]-1-benzothiophen-5-yl]-1H-indole-2,5-dicarboxamide.

Molecular Properties

Compound Name5-N-[2-(diaminomethylideneamino)ethyl]-2-N-[2-[2-(diaminomethylideneamino)ethylcarbamoyl]-1-benzothiophen-5-yl]-1H-indole-2,5-dicarboxamide
PubChem CID10256947
Molecular FormulaC25H28N10O3S
Molecular Weight548.63 g/mol
Exact Mass548.21
IUPAC Name5-N-[2-(diaminomethylideneamino)ethyl]-2-N-[2-[2-(diaminomethylideneamino)ethylcarbamoyl]-1-benzothiophen-5-yl]-1H-indole-2,5-dicarboxamide
SMILESNC(N)=NCCNC(=O)c1ccc2[nH]c(C(=O)Nc3ccc4sc(C(=O)NCCN=C(N)N)cc4c3)cc2c1
InChIInChI=1S/C25H28N10O3S/c26-24(27)32-7-5-30-21(36)13-1-3-17-14(9-13)11-18(35-17)22(37)34-16-2-4-19-15(10-16)12-20(39-19)23(38)31-6-8-33-25(28)29/h1-4,9-12,35H,5-8H2,(H,30,36)(H,31,38)(H,34,37)(H4,26,27,32)(H4,28,29,33)
InChIKeyIYEJZHCRSPOYLA-UHFFFAOYSA-N
XLogP0.64
TPSA231.89 Ų
H-Bond Donors8
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.63
LogP ≤ 50.64
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-N-[2-[(N'-methylcarbamimidoyl)amino]ethyl]-2-N-[2-[2-[(N'-methylcarbamimidoyl)amino]ethylcarbamoyl]-1H-indol-5-yl]-1H-indole-2,5-dicarboxamide
CID 10461697
5-N-[2-(methylamino)ethyl]-2-N-[2-[2-(methylamino)ethylcarbamoyl]-1H-indol-5-yl]-1H-indole-2,5-dicarboxamide
CID 58747078
2-N-(2-aminoethyl)-5-N-[2-(2-aminoethylcarbamoyl)-1H-indol-5-yl]-1H-indole-2,5-dicarboxamide
CID 58747054
5-N-(2-aminoethyl)-2-N-[2-[2-[(N-ethyl-N'-methylcarbamimidoyl)amino]ethylcarbamoyl]-1H-indol-5-yl]-1H-indole-2,5-dicarboxamide
CID 142877490
2-N,5-N-bis[2-[2-(2,3-diaminopropylamino)ethylcarbamoyl]-1H-indol-6-yl]-1H-indole-2,5-dicarboxamide
CID 67550270
2-N,5-N-bis[2-[2-(methylamino)ethylcarbamoyl]-1H-indol-6-yl]-1H-indole-2,5-dicarboxamide
CID 20755652
N-(2-aminoethyl)-2-[[[2-[3-(diaminomethylideneamino)propylcarbamoyl]-1H-indol-6-yl]amino]methyl]-1H-indole-5-carboxamide
CID 142877506
N-(4-acetylphenyl)-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-1H-indole-2-carboxamide
CID 123401277
5-N-[2-[2-(methylamino)ethylcarbamoyl]-1H-indol-6-yl]-2-N-[2-(propylcarbamoyl)-1H-indol-6-yl]-1H-indole-2,5-dicarboxamide
CID 20755648
2-[bis[5-[2-(diaminomethylideneamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1H-indole-5-carboxylic acid
CID 142659478
2-N-[1-cyclohexyl-1-(diaminomethylideneamino)ethyl]-5-N-[2-[[1-cyclohexyl-1-(diaminomethylideneamino)ethyl]carbamoyl]-1H-indol-5-yl]-1H-indole-2,5-dicarboxamide
CID 87876076
5-[[5-[(2-aminoacetyl)amino]-1-benzofuran-2-carbonyl]amino]-N-(2-aminoethyl)-1H-indole-2-carboxamide;N-(2-aminoethyl)-5-[[5-[[2-(diaminomethylideneamino)acetyl]amino]-1-benzofuran-2-carbonyl]amino]-1H-indole-2-carboxamide;5-[[5-[[2-(diaminomethylideneamino)acetyl]amino]-1-benzofuran-2-carbonyl]amino]-N-[2-(diaminomethylideneamino)ethyl]-1H-indole-2-carboxamide;[4-(methylcarbamoyl)phenyl] 5-[[5-[(2-aminoacetyl)amino]-1-benzofuran-2-carbonyl]amino]-1H-indole-2-carboxylate;[4-(methylcarbamoyl)phenyl] 5-[(5-amino-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carboxylate;[4-(methylcarbamoyl)phenyl] 5-[[5-[[2-(diaminomethylideneamino)acetyl]amino]-1-benzofuran-2-carbonyl]amino]-1H-indole-2-carboxylate
CID 159416249

Frequently Asked Questions

What is the IUPAC name of 5-N-[2-(diaminomethylideneamino)ethyl]-2-N-[2-[2-(diaminomethylideneamino)ethylcarbamoyl]-1-benzothiophen-5-yl]-1H-indole-2,5-dicarboxamide?
The IUPAC name of 5-N-[2-(diaminomethylideneamino)ethyl]-2-N-[2-[2-(diaminomethylideneamino)ethylcarbamoyl]-1-benzothiophen-5-yl]-1H-indole-2,5-dicarboxamide (CID 10256947) is 5-N-[2-(diaminomethylideneamino)ethyl]-2-N-[2-[2-(diaminomethylideneamino)ethylcarbamoyl]-1-benzothiophen-5-yl]-1H-indole-2,5-dicarboxamide.
What is the SMILES notation for 5-N-[2-(diaminomethylideneamino)ethyl]-2-N-[2-[2-(diaminomethylideneamino)ethylcarbamoyl]-1-benzothiophen-5-yl]-1H-indole-2,5-dicarboxamide?
The canonical SMILES for 5-N-[2-(diaminomethylideneamino)ethyl]-2-N-[2-[2-(diaminomethylideneamino)ethylcarbamoyl]-1-benzothiophen-5-yl]-1H-indole-2,5-dicarboxamide is NC(N)=NCCNC(=O)c1ccc2[nH]c(C(=O)Nc3ccc4sc(C(=O)NCCN=C(N)N)cc4c3)cc2c1.
What is the InChIKey of 5-N-[2-(diaminomethylideneamino)ethyl]-2-N-[2-[2-(diaminomethylideneamino)ethylcarbamoyl]-1-benzothiophen-5-yl]-1H-indole-2,5-dicarboxamide?
The InChIKey is IYEJZHCRSPOYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N10O3S/c26-24(27)32-7-5-30-21(36)13-1-3-17-14(9-13)11-18(35-17)22(37)34-16-2-4-19-15(10-16)12-20(39-19)23(38)31-6-8-33-25(28)29/h1-4,9-12,35H,5-8H2,(H,30,36)(H,31,38)(H,34,37)(H4,26,27,32)(H4,28,29,33).
What are the key properties of 5-N-[2-(diaminomethylideneamino)ethyl]-2-N-[2-[2-(diaminomethylideneamino)ethylcarbamoyl]-1-benzothiophen-5-yl]-1H-indole-2,5-dicarboxamide?
5-N-[2-(diaminomethylideneamino)ethyl]-2-N-[2-[2-(diaminomethylideneamino)ethylcarbamoyl]-1-benzothiophen-5-yl]-1H-indole-2,5-dicarboxamide has a molecular weight of 548.63 g/mol, XLogP of 0.64, 10 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[2-(diaminomethylideneamino)ethyl]-2-N-[2-[2-(diaminomethylideneamino)ethylcarbamoyl]-1-benzothiophen-5-yl]-1H-indole-2,5-dicarboxamide is sourced from PubChem (CID 10256947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).