3,5-dichloro-N-(diaminomethylidene)-1-(pyridin-4-ylmethyl)indole-2-carboxamide;dihydrochloride

C16H15Cl4N5O — CID 22362579

IUPAC3,5-dichloro-N-(diaminomethylidene)-1-(pyridin-4-ylmethyl)indole-2-carboxamide;dihydrochloride
SMILESCl.Cl.NC(N)=NC(=O)c1c(Cl)c2cc(Cl)ccc2n1Cc1ccncc1
InChIInChI=1S/C16H13Cl2N5O.2ClH/c17-10-1-2-12-11(7-10)13(18)14(15(24)22-16(19)20)23(12)8-9-3-5-21-6-4-9;;/h1-7H,8H2,(H4,19,20,22,24);2*1H
InChIKeyROHCSCSZDPFAHZ-UHFFFAOYSA-N
MW435.14 g/mol
LogP3.65
Rot. Bonds3

About 3,5-dichloro-N-(diaminomethylidene)-1-(pyridin-4-ylmethyl)indole-2-carboxamide;dihydrochloride

3,5-dichloro-N-(diaminomethylidene)-1-(pyridin-4-ylmethyl)indole-2-carboxamide;dihydrochloride (PubChem CID 22362579) has the molecular formula C16H15Cl4N5O and a molecular weight of 435.14 g/mol. Its IUPAC name is 3,5-dichloro-N-(diaminomethylidene)-1-(pyridin-4-ylmethyl)indole-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name3,5-dichloro-N-(diaminomethylidene)-1-(pyridin-4-ylmethyl)indole-2-carboxamide;dihydrochloride
PubChem CID22362579
Molecular FormulaC16H15Cl4N5O
Molecular Weight435.14 g/mol
Exact Mass433.00
IUPAC Name3,5-dichloro-N-(diaminomethylidene)-1-(pyridin-4-ylmethyl)indole-2-carboxamide;dihydrochloride
SMILESCl.Cl.NC(N)=NC(=O)c1c(Cl)c2cc(Cl)ccc2n1Cc1ccncc1
InChIInChI=1S/C16H13Cl2N5O.2ClH/c17-10-1-2-12-11(7-10)13(18)14(15(24)22-16(19)20)23(12)8-9-3-5-21-6-4-9;;/h1-7H,8H2,(H4,19,20,22,24);2*1H
InChIKeyROHCSCSZDPFAHZ-UHFFFAOYSA-N
XLogP3.65
TPSA99.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.14
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-benzyl-5-chloro-N-(diaminomethylidene)indole-2-carboxamide;hydrochloride
CID 22097790
5-chloro-1-[(4-chlorophenyl)methyl]-3-phenylsulfanylindole-2-carboxamide
CID 146173983
5-chloro-1-ethyl-3-methyl-N-(pyridin-4-ylmethyl)indole-2-carboxamide
CID 110497698
5-chloro-N-(diaminomethylidene)-1-methylindole-2-carboxamide
CID 15290298
N-(diaminomethylidene)pyridine-4-carboxamide
CID 14045774
2-(6-chloropyrido[3,4-b]indol-9-yl)acetic acid
CID 21362668
3-chloro-N-(diaminomethylidene)-1-methylindole-2-carboxamide
CID 15290318
5,7-dichloro-N-(diaminomethylidene)-1,3-dimethylindole-2-carboxamide;hydrochloride
CID 22097822
2-[5-chloro-1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]-N-pyridin-4-ylacetamide
CID 10763933
1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)indole-2-carboxylic acid
CID 56682307
[5-chloro-1-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)indol-3-yl]-(5-pyridin-4-yl-1,2,4-oxadiazol-3-yl)methanone
CID 67243763
3-(2-fluorophenyl)-1-(pyridin-4-ylmethyl)indole-2-carboxylic acid
CID 71592127

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-(diaminomethylidene)-1-(pyridin-4-ylmethyl)indole-2-carboxamide;dihydrochloride?
The IUPAC name of 3,5-dichloro-N-(diaminomethylidene)-1-(pyridin-4-ylmethyl)indole-2-carboxamide;dihydrochloride (CID 22362579) is 3,5-dichloro-N-(diaminomethylidene)-1-(pyridin-4-ylmethyl)indole-2-carboxamide;dihydrochloride.
What is the SMILES notation for 3,5-dichloro-N-(diaminomethylidene)-1-(pyridin-4-ylmethyl)indole-2-carboxamide;dihydrochloride?
The canonical SMILES for 3,5-dichloro-N-(diaminomethylidene)-1-(pyridin-4-ylmethyl)indole-2-carboxamide;dihydrochloride is Cl.Cl.NC(N)=NC(=O)c1c(Cl)c2cc(Cl)ccc2n1Cc1ccncc1.
What is the InChIKey of 3,5-dichloro-N-(diaminomethylidene)-1-(pyridin-4-ylmethyl)indole-2-carboxamide;dihydrochloride?
The InChIKey is ROHCSCSZDPFAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N5O.2ClH/c17-10-1-2-12-11(7-10)13(18)14(15(24)22-16(19)20)23(12)8-9-3-5-21-6-4-9;;/h1-7H,8H2,(H4,19,20,22,24);2*1H.
What are the key properties of 3,5-dichloro-N-(diaminomethylidene)-1-(pyridin-4-ylmethyl)indole-2-carboxamide;dihydrochloride?
3,5-dichloro-N-(diaminomethylidene)-1-(pyridin-4-ylmethyl)indole-2-carboxamide;dihydrochloride has a molecular weight of 435.14 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-(diaminomethylidene)-1-(pyridin-4-ylmethyl)indole-2-carboxamide;dihydrochloride is sourced from PubChem (CID 22362579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).