4-bromo-N-[(E)-(7-ethyl-1H-indol-3-yl)methylideneamino]-1H-pyrrole-2-carboxamide

C16H15BrN4O — CID 135846604

IUPAC4-bromo-N-[(E)-(7-ethyl-1H-indol-3-yl)methylideneamino]-1H-pyrrole-2-carboxamide
SMILESCCc1cccc2c(/C=N/NC(=O)c3cc(Br)c[nH]3)c[nH]c12
InChIInChI=1S/C16H15BrN4O/c1-2-10-4-3-5-13-11(7-19-15(10)13)8-20-21-16(22)14-6-12(17)9-18-14/h3-9,18-19H,2H2,1H3,(H,21,22)/b20-8+
InChIKeyJKXNBKMGJBDELQ-DNTJNYDQSA-N
MW359.23 g/mol
LogP3.58
Rot. Bonds4

About 4-bromo-N-[(E)-(7-ethyl-1H-indol-3-yl)methylideneamino]-1H-pyrrole-2-carboxamide

4-bromo-N-[(E)-(7-ethyl-1H-indol-3-yl)methylideneamino]-1H-pyrrole-2-carboxamide (PubChem CID 135846604) has the molecular formula C16H15BrN4O and a molecular weight of 359.23 g/mol. Its IUPAC name is 4-bromo-N-[(E)-(7-ethyl-1H-indol-3-yl)methylideneamino]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(E)-(7-ethyl-1H-indol-3-yl)methylideneamino]-1H-pyrrole-2-carboxamide
PubChem CID135846604
Molecular FormulaC16H15BrN4O
Molecular Weight359.23 g/mol
Exact Mass358.04
IUPAC Name4-bromo-N-[(E)-(7-ethyl-1H-indol-3-yl)methylideneamino]-1H-pyrrole-2-carboxamide
SMILESCCc1cccc2c(/C=N/NC(=O)c3cc(Br)c[nH]3)c[nH]c12
InChIInChI=1S/C16H15BrN4O/c1-2-10-4-3-5-13-11(7-19-15(10)13)8-20-21-16(22)14-6-12(17)9-18-14/h3-9,18-19H,2H2,1H3,(H,21,22)/b20-8+
InChIKeyJKXNBKMGJBDELQ-DNTJNYDQSA-N
XLogP3.58
TPSA73.04 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.23
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(E)-(7-ethyl-1H-indol-3-yl)methylideneamino]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-[(E)-(7-ethyl-1H-indol-3-yl)methylideneamino]-1H-pyrrole-2-carboxamide (CID 135846604) is 4-bromo-N-[(E)-(7-ethyl-1H-indol-3-yl)methylideneamino]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[(E)-(7-ethyl-1H-indol-3-yl)methylideneamino]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-[(E)-(7-ethyl-1H-indol-3-yl)methylideneamino]-1H-pyrrole-2-carboxamide is CCc1cccc2c(/C=N/NC(=O)c3cc(Br)c[nH]3)c[nH]c12.
What is the InChIKey of 4-bromo-N-[(E)-(7-ethyl-1H-indol-3-yl)methylideneamino]-1H-pyrrole-2-carboxamide?
The InChIKey is JKXNBKMGJBDELQ-DNTJNYDQSA-N. The full InChI is InChI=1S/C16H15BrN4O/c1-2-10-4-3-5-13-11(7-19-15(10)13)8-20-21-16(22)14-6-12(17)9-18-14/h3-9,18-19H,2H2,1H3,(H,21,22)/b20-8+.
What are the key properties of 4-bromo-N-[(E)-(7-ethyl-1H-indol-3-yl)methylideneamino]-1H-pyrrole-2-carboxamide?
4-bromo-N-[(E)-(7-ethyl-1H-indol-3-yl)methylideneamino]-1H-pyrrole-2-carboxamide has a molecular weight of 359.23 g/mol, XLogP of 3.58, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(E)-(7-ethyl-1H-indol-3-yl)methylideneamino]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 135846604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).