3-(1H-indol-3-yl)-4-(pentylideneamino)-1H-pyrrole-2,5-diol

C17H19N3O2 — CID 91245852

IUPAC3-(1H-indol-3-yl)-4-(pentylideneamino)-1H-pyrrole-2,5-diol
SMILESCCCC/C=N/c1c(O)[nH]c(O)c1-c1c[nH]c2ccccc12
InChIInChI=1S/C17H19N3O2/c1-2-3-6-9-18-15-14(16(21)20-17(15)22)12-10-19-13-8-5-4-7-11(12)13/h4-5,7-10,19-22H,2-3,6H2,1H3/b18-9+
InChIKeyKSMLLTLHVDLIHY-GIJQJNRQSA-N
MW297.36 g/mol
LogP4.47
Rot. Bonds5

About 3-(1H-indol-3-yl)-4-(pentylideneamino)-1H-pyrrole-2,5-diol

3-(1H-indol-3-yl)-4-(pentylideneamino)-1H-pyrrole-2,5-diol (PubChem CID 91245852) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-4-(pentylideneamino)-1H-pyrrole-2,5-diol.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-4-(pentylideneamino)-1H-pyrrole-2,5-diol
PubChem CID91245852
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name3-(1H-indol-3-yl)-4-(pentylideneamino)-1H-pyrrole-2,5-diol
SMILESCCCC/C=N/c1c(O)[nH]c(O)c1-c1c[nH]c2ccccc12
InChIInChI=1S/C17H19N3O2/c1-2-3-6-9-18-15-14(16(21)20-17(15)22)12-10-19-13-8-5-4-7-11(12)13/h4-5,7-10,19-22H,2-3,6H2,1H3/b18-9+
InChIKeyKSMLLTLHVDLIHY-GIJQJNRQSA-N
XLogP4.47
TPSA84.40 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 54.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-4-(pentylideneamino)-1H-pyrrole-2,5-diol?
The IUPAC name of 3-(1H-indol-3-yl)-4-(pentylideneamino)-1H-pyrrole-2,5-diol (CID 91245852) is 3-(1H-indol-3-yl)-4-(pentylideneamino)-1H-pyrrole-2,5-diol.
What is the SMILES notation for 3-(1H-indol-3-yl)-4-(pentylideneamino)-1H-pyrrole-2,5-diol?
The canonical SMILES for 3-(1H-indol-3-yl)-4-(pentylideneamino)-1H-pyrrole-2,5-diol is CCCC/C=N/c1c(O)[nH]c(O)c1-c1c[nH]c2ccccc12.
What is the InChIKey of 3-(1H-indol-3-yl)-4-(pentylideneamino)-1H-pyrrole-2,5-diol?
The InChIKey is KSMLLTLHVDLIHY-GIJQJNRQSA-N. The full InChI is InChI=1S/C17H19N3O2/c1-2-3-6-9-18-15-14(16(21)20-17(15)22)12-10-19-13-8-5-4-7-11(12)13/h4-5,7-10,19-22H,2-3,6H2,1H3/b18-9+.
What are the key properties of 3-(1H-indol-3-yl)-4-(pentylideneamino)-1H-pyrrole-2,5-diol?
3-(1H-indol-3-yl)-4-(pentylideneamino)-1H-pyrrole-2,5-diol has a molecular weight of 297.36 g/mol, XLogP of 4.47, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-4-(pentylideneamino)-1H-pyrrole-2,5-diol is sourced from PubChem (CID 91245852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).