2-N,2-N,5-N,5-N-tetrakis[2-(2-aminoethylcarbamoyl)-1-(ethoxymethyl)indol-5-yl]-1H-indole-2,5-dicarboxamide

C66H77N15O10 — CID 87905805

IUPAC2-N,2-N,5-N,5-N-tetrakis[2-(2-aminoethylcarbamoyl)-1-(ethoxymethyl)indol-5-yl]-1H-indole-2,5-dicarboxamide
SMILESCCOCn1c(C(=O)NCCN)cc2cc(N(C(=O)c3ccc4[nH]c(C(=O)N(c5ccc6c(c5)cc(C(=O)NCCN)n6COCC)c5ccc6c(c5)cc(C(=O)NCCN)n6COCC)cc4c3)c3ccc4c(c3)cc(C(=O)NCCN)n4COCC)ccc21
InChIInChI=1S/C66H77N15O10/c1-5-88-37-76-53-15-10-47(28-43(53)33-57(76)61(82)71-23-19-67)80(48-11-16-54-44(29-48)34-58(62(83)72-24-20-68)77(54)38-89-6-2)65(86)41-9-14-51-42(27-41)32-52(75-51)66(87)81(49-12-17-55-45(30-49)35-59(63(84)73-25-21-69)78(55)39-90-7-3)50-13-18-56-46(31-50)36-60(64(85)74-26-22-70)79(56)40-91-8-4/h9-18,27-36,75H,5-8,19-26,37-40,67-70H2,1-4H3,(H,71,82)(H,72,83)(H,73,84)(H,74,85)
InChIKeyCAQLMTQSLWUIQT-UHFFFAOYSA-N
MW1240.44 g/mol
LogP6.67
Rot. Bonds30

About 2-N,2-N,5-N,5-N-tetrakis[2-(2-aminoethylcarbamoyl)-1-(ethoxymethyl)indol-5-yl]-1H-indole-2,5-dicarboxamide

2-N,2-N,5-N,5-N-tetrakis[2-(2-aminoethylcarbamoyl)-1-(ethoxymethyl)indol-5-yl]-1H-indole-2,5-dicarboxamide (PubChem CID 87905805) has the molecular formula C66H77N15O10 and a molecular weight of 1240.44 g/mol. Its IUPAC name is 2-N,2-N,5-N,5-N-tetrakis[2-(2-aminoethylcarbamoyl)-1-(ethoxymethyl)indol-5-yl]-1H-indole-2,5-dicarboxamide.

Molecular Properties

Compound Name2-N,2-N,5-N,5-N-tetrakis[2-(2-aminoethylcarbamoyl)-1-(ethoxymethyl)indol-5-yl]-1H-indole-2,5-dicarboxamide
PubChem CID87905805
Molecular FormulaC66H77N15O10
Molecular Weight1240.44 g/mol
Exact Mass1239.60
IUPAC Name2-N,2-N,5-N,5-N-tetrakis[2-(2-aminoethylcarbamoyl)-1-(ethoxymethyl)indol-5-yl]-1H-indole-2,5-dicarboxamide
SMILESCCOCn1c(C(=O)NCCN)cc2cc(N(C(=O)c3ccc4[nH]c(C(=O)N(c5ccc6c(c5)cc(C(=O)NCCN)n6COCC)c5ccc6c(c5)cc(C(=O)NCCN)n6COCC)cc4c3)c3ccc4c(c3)cc(C(=O)NCCN)n4COCC)ccc21
InChIInChI=1S/C66H77N15O10/c1-5-88-37-76-53-15-10-47(28-43(53)33-57(76)61(82)71-23-19-67)80(48-11-16-54-44(29-48)34-58(62(83)72-24-20-68)77(54)38-89-6-2)65(86)41-9-14-51-42(27-41)32-52(75-51)66(87)81(49-12-17-55-45(30-49)35-59(63(84)73-25-21-69)78(55)39-90-7-3)50-13-18-56-46(31-50)36-60(64(85)74-26-22-70)79(56)40-91-8-4/h9-18,27-36,75H,5-8,19-26,37-40,67-70H2,1-4H3,(H,71,82)(H,72,83)(H,73,84)(H,74,85)
InChIKeyCAQLMTQSLWUIQT-UHFFFAOYSA-N
XLogP6.67
TPSA333.53 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds30
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001240.44
LogP ≤ 56.67
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

Analyze 2-N,2-N,5-N,5-N-tetrakis[2-(2-aminoethylcarbamoyl)-1-(ethoxymethyl)indol-5-yl]-1H-indole-2,5-dicarboxamide with MolForge

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Related Compounds

2-[bis[2-(2-aminoethylcarbamoyl)-1-(ethoxymethyl)indol-5-yl]carbamoyl]-1H-indole-5-carboxylic acid
CID 67550218
2-N,5-N-bis[2-(2-aminoethylcarbamoyl)-1H-indol-5-yl]-1-propylindole-2,5-dicarboxamide
CID 67550244
2-[bis[5-[2-(diaminomethylideneamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1H-indole-5-carboxylic acid
CID 142659478
2-N-(2-aminoethyl)-5-N-[2-(2-aminoethylcarbamoyl)-1H-indol-5-yl]-1H-indole-2,5-dicarboxamide
CID 58747054
5-N,5-N-dimethyl-2-N-propyl-1H-indole-2,5-dicarboxamide
CID 159082495
ethyl 5-[methyl(phenyl)carbamoyl]-1H-indole-2-carboxylate
CID 31853659
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
N-[3-(dimethylamino)propyl]-5-methyl-1H-indole-2-carboxamide
CID 113207116
ethyl 2-[(5-amino-1H-indole-2-carbonyl)-methylamino]acetate
CID 63118284
ethyl 4-[(5-fluoro-1H-indole-2-carbonyl)amino]butanoate
CID 37254903
N-[2-(diethylamino)ethyl]-5-iodo-1H-indole-2-carboxamide;hydrochloride
CID 24797317
5-N-(2-aminoethyl)-2-N-[(E,4E)-4-(5-formyl-3-methylidene-1H-pyrrol-2-ylidene)but-2-en-2-yl]-1H-indole-2,5-dicarboxamide
CID 142877505

Frequently Asked Questions

What is the IUPAC name of 2-N,2-N,5-N,5-N-tetrakis[2-(2-aminoethylcarbamoyl)-1-(ethoxymethyl)indol-5-yl]-1H-indole-2,5-dicarboxamide?
The IUPAC name of 2-N,2-N,5-N,5-N-tetrakis[2-(2-aminoethylcarbamoyl)-1-(ethoxymethyl)indol-5-yl]-1H-indole-2,5-dicarboxamide (CID 87905805) is 2-N,2-N,5-N,5-N-tetrakis[2-(2-aminoethylcarbamoyl)-1-(ethoxymethyl)indol-5-yl]-1H-indole-2,5-dicarboxamide.
What is the SMILES notation for 2-N,2-N,5-N,5-N-tetrakis[2-(2-aminoethylcarbamoyl)-1-(ethoxymethyl)indol-5-yl]-1H-indole-2,5-dicarboxamide?
The canonical SMILES for 2-N,2-N,5-N,5-N-tetrakis[2-(2-aminoethylcarbamoyl)-1-(ethoxymethyl)indol-5-yl]-1H-indole-2,5-dicarboxamide is CCOCn1c(C(=O)NCCN)cc2cc(N(C(=O)c3ccc4[nH]c(C(=O)N(c5ccc6c(c5)cc(C(=O)NCCN)n6COCC)c5ccc6c(c5)cc(C(=O)NCCN)n6COCC)cc4c3)c3ccc4c(c3)cc(C(=O)NCCN)n4COCC)ccc21.
What is the InChIKey of 2-N,2-N,5-N,5-N-tetrakis[2-(2-aminoethylcarbamoyl)-1-(ethoxymethyl)indol-5-yl]-1H-indole-2,5-dicarboxamide?
The InChIKey is CAQLMTQSLWUIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H77N15O10/c1-5-88-37-76-53-15-10-47(28-43(53)33-57(76)61(82)71-23-19-67)80(48-11-16-54-44(29-48)34-58(62(83)72-24-20-68)77(54)38-89-6-2)65(86)41-9-14-51-42(27-41)32-52(75-51)66(87)81(49-12-17-55-45(30-49)35-59(63(84)73-25-21-69)78(55)39-90-7-3)50-13-18-56-46(31-50)36-60(64(85)74-26-22-70)79(56)40-91-8-4/h9-18,27-36,75H,5-8,19-26,37-40,67-70H2,1-4H3,(H,71,82)(H,72,83)(H,73,84)(H,74,85).
What are the key properties of 2-N,2-N,5-N,5-N-tetrakis[2-(2-aminoethylcarbamoyl)-1-(ethoxymethyl)indol-5-yl]-1H-indole-2,5-dicarboxamide?
2-N,2-N,5-N,5-N-tetrakis[2-(2-aminoethylcarbamoyl)-1-(ethoxymethyl)indol-5-yl]-1H-indole-2,5-dicarboxamide has a molecular weight of 1240.44 g/mol, XLogP of 6.67, 30 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N,5-N,5-N-tetrakis[2-(2-aminoethylcarbamoyl)-1-(ethoxymethyl)indol-5-yl]-1H-indole-2,5-dicarboxamide is sourced from PubChem (CID 87905805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).