5-N-(2-aminoethyl)-2-N-[2-[2-[(N-ethyl-N'-methylcarbamimidoyl)amino]ethylcarbamoyl]-1H-indol-5-yl]-1H-indole-2,5-dicarboxamide

C27H33N9O3 — CID 142877490

IUPAC5-N-(2-aminoethyl)-2-N-[2-[2-[(N-ethyl-N'-methylcarbamimidoyl)amino]ethylcarbamoyl]-1H-indol-5-yl]-1H-indole-2,5-dicarboxamide
SMILESCCN/C(=N\C)NCCNC(=O)c1cc2cc(NC(=O)c3cc4cc(C(=O)NCCN)ccc4[nH]3)ccc2[nH]1
InChIInChI=1S/C27H33N9O3/c1-3-30-27(29-2)33-11-10-32-25(38)22-15-18-13-19(5-7-21(18)35-22)34-26(39)23-14-17-12-16(4-6-20(17)36-23)24(37)31-9-8-28/h4-7,12-15,35-36H,3,8-11,28H2,1-2H3,(H,31,37)(H,32,38)(H,34,39)(H2,29,30,33)
InChIKeyWRSPGIPJHQMTNO-UHFFFAOYSA-N
MW531.62 g/mol
LogP1.50
Rot. Bonds10

About 5-N-(2-aminoethyl)-2-N-[2-[2-[(N-ethyl-N'-methylcarbamimidoyl)amino]ethylcarbamoyl]-1H-indol-5-yl]-1H-indole-2,5-dicarboxamide

5-N-(2-aminoethyl)-2-N-[2-[2-[(N-ethyl-N'-methylcarbamimidoyl)amino]ethylcarbamoyl]-1H-indol-5-yl]-1H-indole-2,5-dicarboxamide (PubChem CID 142877490) has the molecular formula C27H33N9O3 and a molecular weight of 531.62 g/mol. Its IUPAC name is 5-N-(2-aminoethyl)-2-N-[2-[2-[(N-ethyl-N'-methylcarbamimidoyl)amino]ethylcarbamoyl]-1H-indol-5-yl]-1H-indole-2,5-dicarboxamide.

Molecular Properties

Compound Name5-N-(2-aminoethyl)-2-N-[2-[2-[(N-ethyl-N'-methylcarbamimidoyl)amino]ethylcarbamoyl]-1H-indol-5-yl]-1H-indole-2,5-dicarboxamide
PubChem CID142877490
Molecular FormulaC27H33N9O3
Molecular Weight531.62 g/mol
Exact Mass531.27
IUPAC Name5-N-(2-aminoethyl)-2-N-[2-[2-[(N-ethyl-N'-methylcarbamimidoyl)amino]ethylcarbamoyl]-1H-indol-5-yl]-1H-indole-2,5-dicarboxamide
SMILESCCN/C(=N\C)NCCNC(=O)c1cc2cc(NC(=O)c3cc4cc(C(=O)NCCN)ccc4[nH]3)ccc2[nH]1
InChIInChI=1S/C27H33N9O3/c1-3-30-27(29-2)33-11-10-32-25(38)22-15-18-13-19(5-7-21(18)35-22)34-26(39)23-14-17-12-16(4-6-20(17)36-23)24(37)31-9-8-28/h4-7,12-15,35-36H,3,8-11,28H2,1-2H3,(H,31,37)(H,32,38)(H,34,39)(H2,29,30,33)
InChIKeyWRSPGIPJHQMTNO-UHFFFAOYSA-N
XLogP1.50
TPSA181.32 Ų
H-Bond Donors8
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.62
LogP ≤ 51.50
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 105

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'}

Analyze 5-N-(2-aminoethyl)-2-N-[2-[2-[(N-ethyl-N'-methylcarbamimidoyl)amino]ethylcarbamoyl]-1H-indol-5-yl]-1H-indole-2,5-dicarboxamide with MolForge

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Related Compounds

2-N-(2-aminoethyl)-5-N-[2-(2-aminoethylcarbamoyl)-1H-indol-5-yl]-1H-indole-2,5-dicarboxamide
CID 58747054
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,5-N-bis[2-(2-aminoethylcarbamoyl)-1H-indol-5-yl]-1-propylindole-2,5-dicarboxamide
CID 67550244
2-N,5-N-bis[2-[2-(methylamino)ethylcarbamoyl]-1H-indol-6-yl]-1H-indole-2,5-dicarboxamide
CID 20755652
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-N,5-N-bis[2-[2-[[(2S)-2,5-diaminopentanoyl]amino]ethylcarbamoyl]-1H-indol-6-yl]-1H-indole-2,5-dicarboxamide
CID 67550216
2-N,5-N-bis[2-[2-(2,3-diaminopropylamino)ethylcarbamoyl]-1H-indol-6-yl]-1H-indole-2,5-dicarboxamide
CID 67550270
5-N-[2-(diaminomethylideneamino)ethyl]-2-N-[2-[2-(diaminomethylideneamino)ethylcarbamoyl]-1-benzothiophen-5-yl]-1H-indole-2,5-dicarboxamide
CID 10256947
N-(2-aminoethyl)-2-[[[2-[3-(diaminomethylideneamino)propylcarbamoyl]-1H-indol-6-yl]amino]methyl]-1H-indole-5-carboxamide
CID 142877506
5-acetyl-N-[2-(2,2-dimethylpropanoyl)-1H-indol-5-yl]-1H-indole-2-carboxamide
CID 134285576
N-[5-(2-aminoethylcarbamoyl)-1-(2-methylpropyl)pyrrol-3-yl]-5-(3-aminopropanoylamino)-1H-indole-2-carboxamide
CID 86591608

Frequently Asked Questions

What is the IUPAC name of 5-N-(2-aminoethyl)-2-N-[2-[2-[(N-ethyl-N'-methylcarbamimidoyl)amino]ethylcarbamoyl]-1H-indol-5-yl]-1H-indole-2,5-dicarboxamide?
The IUPAC name of 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) is 5-N-(2-aminoethyl)-2-N-[2-[2-[(N-ethyl-N'-methylcarbamimidoyl)amino]ethylcarbamoyl]-1H-indol-5-yl]-1H-indole-2,5-dicarboxamide.
What is the SMILES notation for 5-N-(2-aminoethyl)-2-N-[2-[2-[(N-ethyl-N'-methylcarbamimidoyl)amino]ethylcarbamoyl]-1H-indol-5-yl]-1H-indole-2,5-dicarboxamide?
The canonical SMILES for 5-N-(2-aminoethyl)-2-N-[2-[2-[(N-ethyl-N'-methylcarbamimidoyl)amino]ethylcarbamoyl]-1H-indol-5-yl]-1H-indole-2,5-dicarboxamide is CCN/C(=N\C)NCCNC(=O)c1cc2cc(NC(=O)c3cc4cc(C(=O)NCCN)ccc4[nH]3)ccc2[nH]1.
What is the InChIKey of 5-N-(2-aminoethyl)-2-N-[2-[2-[(N-ethyl-N'-methylcarbamimidoyl)amino]ethylcarbamoyl]-1H-indol-5-yl]-1H-indole-2,5-dicarboxamide?
The InChIKey is WRSPGIPJHQMTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N9O3/c1-3-30-27(29-2)33-11-10-32-25(38)22-15-18-13-19(5-7-21(18)35-22)34-26(39)23-14-17-12-16(4-6-20(17)36-23)24(37)31-9-8-28/h4-7,12-15,35-36H,3,8-11,28H2,1-2H3,(H,31,37)(H,32,38)(H,34,39)(H2,29,30,33).
What are the key properties of 5-N-(2-aminoethyl)-2-N-[2-[2-[(N-ethyl-N'-methylcarbamimidoyl)amino]ethylcarbamoyl]-1H-indol-5-yl]-1H-indole-2,5-dicarboxamide?
5-N-(2-aminoethyl)-2-N-[2-[2-[(N-ethyl-N'-methylcarbamimidoyl)amino]ethylcarbamoyl]-1H-indol-5-yl]-1H-indole-2,5-dicarboxamide has a molecular weight of 531.62 g/mol, XLogP of 1.50, 10 rotatable bonds, 8 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(2-aminoethyl)-2-N-[2-[2-[(N-ethyl-N'-methylcarbamimidoyl)amino]ethylcarbamoyl]-1H-indol-5-yl]-1H-indole-2,5-dicarboxamide is sourced from PubChem (CID 142877490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).