N-(2-aminoethyl)-2-[[[2-[3-(diaminomethylideneamino)propylcarbamoyl]-1H-indol-6-yl]amino]methyl]-1H-indole-5-carboxamide

C25H31N9O2 — CID 142877506

IUPACN-(2-aminoethyl)-2-[[[2-[3-(diaminomethylideneamino)propylcarbamoyl]-1H-indol-6-yl]amino]methyl]-1H-indole-5-carboxamide
SMILESNCCNC(=O)c1ccc2[nH]c(CNc3ccc4cc(C(=O)NCCCN=C(N)N)[nH]c4c3)cc2c1
InChIInChI=1S/C25H31N9O2/c26-6-9-30-23(35)16-3-5-20-17(10-16)11-19(33-20)14-32-18-4-2-15-12-22(34-21(15)13-18)24(36)29-7-1-8-31-25(27)28/h2-5,10-13,32-34H,1,6-9,14,26H2,(H,29,36)(H,30,35)(H4,27,28,31)
InChIKeyYBIIODQKVKYOFG-UHFFFAOYSA-N
MW489.58 g/mol
LogP1.34
Rot. Bonds11

About N-(2-aminoethyl)-2-[[[2-[3-(diaminomethylideneamino)propylcarbamoyl]-1H-indol-6-yl]amino]methyl]-1H-indole-5-carboxamide

N-(2-aminoethyl)-2-[[[2-[3-(diaminomethylideneamino)propylcarbamoyl]-1H-indol-6-yl]amino]methyl]-1H-indole-5-carboxamide (PubChem CID 142877506) has the molecular formula C25H31N9O2 and a molecular weight of 489.58 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-[[[2-[3-(diaminomethylideneamino)propylcarbamoyl]-1H-indol-6-yl]amino]methyl]-1H-indole-5-carboxamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-2-[[[2-[3-(diaminomethylideneamino)propylcarbamoyl]-1H-indol-6-yl]amino]methyl]-1H-indole-5-carboxamide
PubChem CID142877506
Molecular FormulaC25H31N9O2
Molecular Weight489.58 g/mol
Exact Mass489.26
IUPAC NameN-(2-aminoethyl)-2-[[[2-[3-(diaminomethylideneamino)propylcarbamoyl]-1H-indol-6-yl]amino]methyl]-1H-indole-5-carboxamide
SMILESNCCNC(=O)c1ccc2[nH]c(CNc3ccc4cc(C(=O)NCCCN=C(N)N)[nH]c4c3)cc2c1
InChIInChI=1S/C25H31N9O2/c26-6-9-30-23(35)16-3-5-20-17(10-16)11-19(33-20)14-32-18-4-2-15-12-22(34-21(15)13-18)24(36)29-7-1-8-31-25(27)28/h2-5,10-13,32-34H,1,6-9,14,26H2,(H,29,36)(H,30,35)(H4,27,28,31)
InChIKeyYBIIODQKVKYOFG-UHFFFAOYSA-N
XLogP1.34
TPSA192.23 Ų
H-Bond Donors8
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.58
LogP ≤ 51.34
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'}

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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
2-N,5-N-bis[2-[2-[[(2S)-2,5-diaminopentanoyl]amino]ethylcarbamoyl]-1H-indol-6-yl]-1H-indole-2,5-dicarboxamide
CID 67550216
5-N-[2-(diaminomethylideneamino)ethyl]-2-N-[2-[2-(diaminomethylideneamino)ethylcarbamoyl]-1-benzothiophen-5-yl]-1H-indole-2,5-dicarboxamide
CID 10256947
2-N,5-N-bis[2-[2-(methylamino)ethylcarbamoyl]-1H-indol-6-yl]-1H-indole-2,5-dicarboxamide
CID 20755652
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
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-[2-(methylamino)ethylcarbamoyl]-1H-indol-6-yl]-2-N-[2-(propylcarbamoyl)-1H-indol-6-yl]-1H-indole-2,5-dicarboxamide
CID 20755648
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
N-[N'-(3-aminopropyl)carbamimidoyl]-1H-indole-2-carboxamide;dihydrochloride
CID 70216346
N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]-6-methyl-1H-indole-2-carboxamide
CID 55555806

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-2-[[[2-[3-(diaminomethylideneamino)propylcarbamoyl]-1H-indol-6-yl]amino]methyl]-1H-indole-5-carboxamide?
The IUPAC name of N-(2-aminoethyl)-2-[[[2-[3-(diaminomethylideneamino)propylcarbamoyl]-1H-indol-6-yl]amino]methyl]-1H-indole-5-carboxamide (CID 142877506) is N-(2-aminoethyl)-2-[[[2-[3-(diaminomethylideneamino)propylcarbamoyl]-1H-indol-6-yl]amino]methyl]-1H-indole-5-carboxamide.
What is the SMILES notation for N-(2-aminoethyl)-2-[[[2-[3-(diaminomethylideneamino)propylcarbamoyl]-1H-indol-6-yl]amino]methyl]-1H-indole-5-carboxamide?
The canonical SMILES for N-(2-aminoethyl)-2-[[[2-[3-(diaminomethylideneamino)propylcarbamoyl]-1H-indol-6-yl]amino]methyl]-1H-indole-5-carboxamide is NCCNC(=O)c1ccc2[nH]c(CNc3ccc4cc(C(=O)NCCCN=C(N)N)[nH]c4c3)cc2c1.
What is the InChIKey of N-(2-aminoethyl)-2-[[[2-[3-(diaminomethylideneamino)propylcarbamoyl]-1H-indol-6-yl]amino]methyl]-1H-indole-5-carboxamide?
The InChIKey is YBIIODQKVKYOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N9O2/c26-6-9-30-23(35)16-3-5-20-17(10-16)11-19(33-20)14-32-18-4-2-15-12-22(34-21(15)13-18)24(36)29-7-1-8-31-25(27)28/h2-5,10-13,32-34H,1,6-9,14,26H2,(H,29,36)(H,30,35)(H4,27,28,31).
What are the key properties of N-(2-aminoethyl)-2-[[[2-[3-(diaminomethylideneamino)propylcarbamoyl]-1H-indol-6-yl]amino]methyl]-1H-indole-5-carboxamide?
N-(2-aminoethyl)-2-[[[2-[3-(diaminomethylideneamino)propylcarbamoyl]-1H-indol-6-yl]amino]methyl]-1H-indole-5-carboxamide has a molecular weight of 489.58 g/mol, XLogP of 1.34, 11 rotatable bonds, 8 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-2-[[[2-[3-(diaminomethylideneamino)propylcarbamoyl]-1H-indol-6-yl]amino]methyl]-1H-indole-5-carboxamide is sourced from PubChem (CID 142877506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).