N-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-2-phenylcyclopropane-1-carboxamide

C19H16BrN3O2 — CID 3791064

IUPACN-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-2-phenylcyclopropane-1-carboxamide
SMILESCc1cc2c(/N=N/C(=O)C3CC3c3ccccc3)c(O)[nH]c2cc1Br
InChIInChI=1S/C19H16BrN3O2/c1-10-7-14-16(9-15(10)20)21-19(25)17(14)22-23-18(24)13-8-12(13)11-5-3-2-4-6-11/h2-7,9,12-13,21,25H,8H2,1H3/b23-22+
InChIKeyVUIXBYVYDKRWKF-GHVJWSGMSA-N
MW398.26 g/mol
LogP5.36
Rot. Bonds3

About N-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-2-phenylcyclopropane-1-carboxamide

N-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-2-phenylcyclopropane-1-carboxamide (PubChem CID 3791064) has the molecular formula C19H16BrN3O2 and a molecular weight of 398.26 g/mol. Its IUPAC name is N-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-2-phenylcyclopropane-1-carboxamide
PubChem CID3791064
Molecular FormulaC19H16BrN3O2
Molecular Weight398.26 g/mol
Exact Mass397.04
IUPAC NameN-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-2-phenylcyclopropane-1-carboxamide
SMILESCc1cc2c(/N=N/C(=O)C3CC3c3ccccc3)c(O)[nH]c2cc1Br
InChIInChI=1S/C19H16BrN3O2/c1-10-7-14-16(9-15(10)20)21-19(25)17(14)22-23-18(24)13-8-12(13)11-5-3-2-4-6-11/h2-7,9,12-13,21,25H,8H2,1H3/b23-22+
InChIKeyVUIXBYVYDKRWKF-GHVJWSGMSA-N
XLogP5.36
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.26
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

Indirubin deriv. 8f
CID 135434961
N-[(4-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-2-(4-hydroxyphenyl)acetamide
CID 136026016
N-[(5-bromo-2-hydroxy-4-methyl-1H-indol-3-yl)imino]-2-(4-hydroxyphenyl)acetamide
CID 136026173
(3-Bromo-4-hydroxy-phenyl)-acetic acid [(3Z)-2-oxo-1,2-dihydro-indol-3-ylidene]-hydrazide
CID 136086947
2-(3-bromo-4-hydroxyphenyl)-N-[(2-hydroxy-1H-indol-3-yl)imino]propanamide
CID 136086955
N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(4-hydroxyphenyl)acetamide
CID 136086960
2-(4-Hydroxy-phenyl)-propionic acid [(3Z)-2-oxo-1,2-dihydro-indol-3-ylidene]-hydrazide
CID 136086989
N-[(2-hydroxy-5,7-dimethyl-1H-indol-3-yl)imino]-2-(4-hydroxyphenyl)acetamide
CID 136086991
N-[(2-hydroxy-5-methyl-1H-indol-3-yl)imino]-2-(4-hydroxyphenyl)acetamide
CID 136087001
N'-(4-bromo-5-methyl-2-oxo-3-indolyl)-3-phenylpropanehydrazide
CID 1048590
N'-(6-bromo-5-methyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene)-3-phenylpropanohydrazide
CID 1048599
(E)-2-bromo-N-(6-oxo-6-(2-(2-oxoindolin-3-ylidene)hydrazinyl)hexyl)benzamide
CID 2131618

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of N-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-2-phenylcyclopropane-1-carboxamide (CID 3791064) is N-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for N-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-2-phenylcyclopropane-1-carboxamide is Cc1cc2c(/N=N/C(=O)C3CC3c3ccccc3)c(O)[nH]c2cc1Br.
What is the InChIKey of N-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is VUIXBYVYDKRWKF-GHVJWSGMSA-N. The full InChI is InChI=1S/C19H16BrN3O2/c1-10-7-14-16(9-15(10)20)21-19(25)17(14)22-23-18(24)13-8-12(13)11-5-3-2-4-6-11/h2-7,9,12-13,21,25H,8H2,1H3/b23-22+.
What are the key properties of N-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-2-phenylcyclopropane-1-carboxamide?
N-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 398.26 g/mol, XLogP of 5.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 3791064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).