3-chloro-N-(diaminomethylidene)-1-methylindole-2-carboxamide

C11H11ClN4O — CID 15290318

IUPAC3-chloro-N-(diaminomethylidene)-1-methylindole-2-carboxamide
SMILESCn1c(C(=O)N=C(N)N)c(Cl)c2ccccc21
InChIInChI=1S/C11H11ClN4O/c1-16-7-5-3-2-4-6(7)8(12)9(16)10(17)15-11(13)14/h2-5H,1H3,(H4,13,14,15,17)
InChIKeyPYFQKYYXBBJFDQ-UHFFFAOYSA-N
MW250.69 g/mol
LogP1.25
Rot. Bonds1

About 3-chloro-N-(diaminomethylidene)-1-methylindole-2-carboxamide

3-chloro-N-(diaminomethylidene)-1-methylindole-2-carboxamide (PubChem CID 15290318) has the molecular formula C11H11ClN4O and a molecular weight of 250.69 g/mol. Its IUPAC name is 3-chloro-N-(diaminomethylidene)-1-methylindole-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(diaminomethylidene)-1-methylindole-2-carboxamide
PubChem CID15290318
Molecular FormulaC11H11ClN4O
Molecular Weight250.69 g/mol
Exact Mass250.06
IUPAC Name3-chloro-N-(diaminomethylidene)-1-methylindole-2-carboxamide
SMILESCn1c(C(=O)N=C(N)N)c(Cl)c2ccccc21
InChIInChI=1S/C11H11ClN4O/c1-16-7-5-3-2-4-6(7)8(12)9(16)10(17)15-11(13)14/h2-5H,1H3,(H4,13,14,15,17)
InChIKeyPYFQKYYXBBJFDQ-UHFFFAOYSA-N
XLogP1.25
TPSA86.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.69
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[(2R)-3-oxobutan-2-yl] 3-chloro-1-methylindole-2-carboxylate
CID 94099823
3-chloro-N'-(4-chlorobenzoyl)-1-methylindole-2-carbohydrazide
CID 55666003
ethyl 1,3-dichloroindole-2-carboxylate
CID 67415286
sodium;1,3-dichloroindole-2-carboxylic acid;hydride
CID 173348475
3-chloro-N-(2-hydroxypropyl)-1-methylindole-2-carboxamide
CID 110900786
1-methyl-3-phenylindole-2-carboxamide
CID 22037826
2-(3-chloro-1-methylindol-2-yl)acetic acid
CID 83891410
3-chloro-1-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)indole-2-carboxamide
CID 55665946
N-(1-adamantyl)-3-chloro-1-methylindole-2-carboxamide
CID 154834350
5-chloro-N-(diaminomethylidene)-1-methylindole-2-carboxamide
CID 15290298
3-chloro-N-(4-hydroxy-2-methylpentyl)-1-methylindole-2-carboxamide
CID 111447034
3-chloro-1-methyl-N-(4-methyl-2-pyridinyl)indole-2-carboxamide
CID 71896592

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(diaminomethylidene)-1-methylindole-2-carboxamide?
The IUPAC name of 3-chloro-N-(diaminomethylidene)-1-methylindole-2-carboxamide (CID 15290318) is 3-chloro-N-(diaminomethylidene)-1-methylindole-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(diaminomethylidene)-1-methylindole-2-carboxamide?
The canonical SMILES for 3-chloro-N-(diaminomethylidene)-1-methylindole-2-carboxamide is Cn1c(C(=O)N=C(N)N)c(Cl)c2ccccc21.
What is the InChIKey of 3-chloro-N-(diaminomethylidene)-1-methylindole-2-carboxamide?
The InChIKey is PYFQKYYXBBJFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O/c1-16-7-5-3-2-4-6(7)8(12)9(16)10(17)15-11(13)14/h2-5H,1H3,(H4,13,14,15,17).
What are the key properties of 3-chloro-N-(diaminomethylidene)-1-methylindole-2-carboxamide?
3-chloro-N-(diaminomethylidene)-1-methylindole-2-carboxamide has a molecular weight of 250.69 g/mol, XLogP of 1.25, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(diaminomethylidene)-1-methylindole-2-carboxamide is sourced from PubChem (CID 15290318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).