5-chloro-N-[(E)-(2,5-dihydroxyphenyl)methylideneamino]-1H-indole-2-carboxamide

C16H12ClN3O3 — CID 137279395

IUPAC5-chloro-N-[(E)-(2,5-dihydroxyphenyl)methylideneamino]-1H-indole-2-carboxamide
SMILESO=C(N/N=C/c1cc(O)ccc1O)c1cc2cc(Cl)ccc2[nH]1
InChIInChI=1S/C16H12ClN3O3/c17-11-1-3-13-9(5-11)7-14(19-13)16(23)20-18-8-10-6-12(21)2-4-15(10)22/h1-8,19,21-22H,(H,20,23)/b18-8+
InChIKeyOQFJEIMMHGEKAV-QGMBQPNBSA-N
MW329.74 g/mol
LogP3.00
Rot. Bonds3

About 5-chloro-N-[(E)-(2,5-dihydroxyphenyl)methylideneamino]-1H-indole-2-carboxamide

5-chloro-N-[(E)-(2,5-dihydroxyphenyl)methylideneamino]-1H-indole-2-carboxamide (PubChem CID 137279395) has the molecular formula C16H12ClN3O3 and a molecular weight of 329.74 g/mol. Its IUPAC name is 5-chloro-N-[(E)-(2,5-dihydroxyphenyl)methylideneamino]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(E)-(2,5-dihydroxyphenyl)methylideneamino]-1H-indole-2-carboxamide
PubChem CID137279395
Molecular FormulaC16H12ClN3O3
Molecular Weight329.74 g/mol
Exact Mass329.06
IUPAC Name5-chloro-N-[(E)-(2,5-dihydroxyphenyl)methylideneamino]-1H-indole-2-carboxamide
SMILESO=C(N/N=C/c1cc(O)ccc1O)c1cc2cc(Cl)ccc2[nH]1
InChIInChI=1S/C16H12ClN3O3/c17-11-1-3-13-9(5-11)7-14(19-13)16(23)20-18-8-10-6-12(21)2-4-15(10)22/h1-8,19,21-22H,(H,20,23)/b18-8+
InChIKeyOQFJEIMMHGEKAV-QGMBQPNBSA-N
XLogP3.00
TPSA97.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.74
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-[(E)-pyridin-3-ylmethylideneamino]-1H-indole-2-carboxamide
CID 134612400
N-[(3-hydroxynaphthalen-2-yl)methylideneamino]-1H-indole-2-carboxamide
CID 175137572
1,3-bis[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]urea
CID 135527074
N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-1H-indole-2-carboxamide
CID 137014970
[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]carbamic acid
CID 135408520
N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-hydroxybenzamide
CID 135641867
N-[(5-chloro-2-hydroxyphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 869873
N-[(5-chloro-2-hydroxyphenyl)methylideneamino]thiophene-2-carboxamide
CID 728473
[(2,5-dihydroxyphenyl)methylideneamino]urea
CID 5052012
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-chloro-2-hydroxybenzamide
CID 135615369
2,4-dichloro-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]benzamide
CID 136661445
3,4-dibromo-N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]benzamide
CID 137361726

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(E)-(2,5-dihydroxyphenyl)methylideneamino]-1H-indole-2-carboxamide?
The IUPAC name of 5-chloro-N-[(E)-(2,5-dihydroxyphenyl)methylideneamino]-1H-indole-2-carboxamide (CID 137279395) is 5-chloro-N-[(E)-(2,5-dihydroxyphenyl)methylideneamino]-1H-indole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(E)-(2,5-dihydroxyphenyl)methylideneamino]-1H-indole-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(E)-(2,5-dihydroxyphenyl)methylideneamino]-1H-indole-2-carboxamide is O=C(N/N=C/c1cc(O)ccc1O)c1cc2cc(Cl)ccc2[nH]1.
What is the InChIKey of 5-chloro-N-[(E)-(2,5-dihydroxyphenyl)methylideneamino]-1H-indole-2-carboxamide?
The InChIKey is OQFJEIMMHGEKAV-QGMBQPNBSA-N. The full InChI is InChI=1S/C16H12ClN3O3/c17-11-1-3-13-9(5-11)7-14(19-13)16(23)20-18-8-10-6-12(21)2-4-15(10)22/h1-8,19,21-22H,(H,20,23)/b18-8+.
What are the key properties of 5-chloro-N-[(E)-(2,5-dihydroxyphenyl)methylideneamino]-1H-indole-2-carboxamide?
5-chloro-N-[(E)-(2,5-dihydroxyphenyl)methylideneamino]-1H-indole-2-carboxamide has a molecular weight of 329.74 g/mol, XLogP of 3.00, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(E)-(2,5-dihydroxyphenyl)methylideneamino]-1H-indole-2-carboxamide is sourced from PubChem (CID 137279395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).