4-(diaminomethylideneamino)butyl 1H-indole-5-carboxylate

C14H18N4O2 — CID 162666897

IUPAC4-(diaminomethylideneamino)butyl 1H-indole-5-carboxylate
SMILESNC(N)=NCCCCOC(=O)c1ccc2[nH]ccc2c1
InChIInChI=1S/C14H18N4O2/c15-14(16)18-6-1-2-8-20-13(19)11-3-4-12-10(9-11)5-7-17-12/h3-5,7,9,17H,1-2,6,8H2,(H4,15,16,18)
InChIKeyGZJVZUADRNMHPO-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.38
Rot. Bonds6

About 4-(diaminomethylideneamino)butyl 1H-indole-5-carboxylate

4-(diaminomethylideneamino)butyl 1H-indole-5-carboxylate (PubChem CID 162666897) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 4-(diaminomethylideneamino)butyl 1H-indole-5-carboxylate.

Molecular Properties

Compound Name4-(diaminomethylideneamino)butyl 1H-indole-5-carboxylate
PubChem CID162666897
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name4-(diaminomethylideneamino)butyl 1H-indole-5-carboxylate
SMILESNC(N)=NCCCCOC(=O)c1ccc2[nH]ccc2c1
InChIInChI=1S/C14H18N4O2/c15-14(16)18-6-1-2-8-20-13(19)11-3-4-12-10(9-11)5-7-17-12/h3-5,7,9,17H,1-2,6,8H2,(H4,15,16,18)
InChIKeyGZJVZUADRNMHPO-UHFFFAOYSA-N
XLogP1.38
TPSA106.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

hexyl 1H-indole-5-carboxylate
CID 90708672
3-(diaminomethylideneamino)propyl 4-(diaminomethylideneamino)benzoate
CID 155524176
chloro 1H-indole-6-carboxylate
CID 175606503
[3-(4-octylphenoxy)-2-oxopropyl] 1H-indole-5-carboxylate
CID 91347950
12-(4-aminobenzoyl)oxydodecyl 4-aminobenzoate
CID 43836069
6-(diaminomethylideneamino)hexyl benzenecarboperoxoate
CID 175453044
N-(5-amino-5-oxopentyl)-1H-indole-5-carboxamide
CID 103896359
3-(1H-indol-5-yl)-3-oxopropanoic acid
CID 170886874
4-(1H-indole-5-carbonyloxy)-3-nitrobenzoic acid
CID 159624391
1-bromobutyl 1H-indole-5-carboxylate
CID 70108962
N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1H-indole-6-carboxamide
CID 71457908
methyl (2R)-2-(1H-indole-5-carbonylamino)propanoate
CID 71918006

Frequently Asked Questions

What is the IUPAC name of 4-(diaminomethylideneamino)butyl 1H-indole-5-carboxylate?
The IUPAC name of 4-(diaminomethylideneamino)butyl 1H-indole-5-carboxylate (CID 162666897) is 4-(diaminomethylideneamino)butyl 1H-indole-5-carboxylate.
What is the SMILES notation for 4-(diaminomethylideneamino)butyl 1H-indole-5-carboxylate?
The canonical SMILES for 4-(diaminomethylideneamino)butyl 1H-indole-5-carboxylate is NC(N)=NCCCCOC(=O)c1ccc2[nH]ccc2c1.
What is the InChIKey of 4-(diaminomethylideneamino)butyl 1H-indole-5-carboxylate?
The InChIKey is GZJVZUADRNMHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c15-14(16)18-6-1-2-8-20-13(19)11-3-4-12-10(9-11)5-7-17-12/h3-5,7,9,17H,1-2,6,8H2,(H4,15,16,18).
What are the key properties of 4-(diaminomethylideneamino)butyl 1H-indole-5-carboxylate?
4-(diaminomethylideneamino)butyl 1H-indole-5-carboxylate has a molecular weight of 274.32 g/mol, XLogP of 1.38, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diaminomethylideneamino)butyl 1H-indole-5-carboxylate is sourced from PubChem (CID 162666897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).