tert-butyl 6-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3,3-dimethyl-2H-indole-1-carboxylate

C18H24N6O2 — CID 172977016

IUPACtert-butyl 6-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3,3-dimethyl-2H-indole-1-carboxylate
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc2c(c1)N(C(=O)OC(C)(C)C)CC2(C)C
InChIInChI=1S/C18H24N6O2/c1-17(2,3)26-16(25)24-10-18(4,5)12-7-6-11(8-14(12)24)22-23-13(9-19)15(20)21/h6-8,22H,10H2,1-5H3,(H3,20,21)/b23-13+
InChIKeyNXLHIEMWSIODST-YDZHTSKRSA-N
MW356.43 g/mol
LogP2.95
Rot. Bonds3

About tert-butyl 6-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3,3-dimethyl-2H-indole-1-carboxylate

tert-butyl 6-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3,3-dimethyl-2H-indole-1-carboxylate (PubChem CID 172977016) has the molecular formula C18H24N6O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is tert-butyl 6-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3,3-dimethyl-2H-indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3,3-dimethyl-2H-indole-1-carboxylate
PubChem CID172977016
Molecular FormulaC18H24N6O2
Molecular Weight356.43 g/mol
Exact Mass356.20
IUPAC Nametert-butyl 6-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3,3-dimethyl-2H-indole-1-carboxylate
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc2c(c1)N(C(=O)OC(C)(C)C)CC2(C)C
InChIInChI=1S/C18H24N6O2/c1-17(2,3)26-16(25)24-10-18(4,5)12-7-6-11(8-14(12)24)22-23-13(9-19)15(20)21/h6-8,22H,10H2,1-5H3,(H3,20,21)/b23-13+
InChIKeyNXLHIEMWSIODST-YDZHTSKRSA-N
XLogP2.95
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzimidazole-1-carboxylate
CID 172979395
tert-butyl N-[5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-fluorophenyl]carbamate
CID 172977703
tert-butyl 4-[2-[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]ethyl]piperazine-1-carboxylate
CID 172978405
(1Z)-2-amino-N-[(3,3-dimethyl-2-oxo-1H-indol-5-yl)amino]-2-iminoethanimidoyl cyanide
CID 172977887
(1Z)-N-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-2-amino-2-iminoethanimidoyl cyanide
CID 172977909
tert-butyl 4-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoyl]piperazine-1-carboxylate
CID 172978043
(1Z)-2-amino-N-[(2-hydroxy-2,3-dihydro-1H-inden-5-yl)amino]-2-iminoethanimidoyl cyanide
CID 172979749
tert-butyl 3,3-dimethyl-6-nitro-2H-indole-1-carboxylate
CID 50999112
(1Z)-2-amino-2-imino-N-[4-methyl-3-(2-oxopyrrolidin-1-yl)anilino]ethanimidoyl cyanide
CID 172977627
4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-methoxybenzoic acid
CID 172931853
tert-butyl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-fluorobenzoate
CID 172979189
(1Z)-2-amino-N-(3-chloro-4-methylanilino)-2-iminoethanimidoyl cyanide
CID 172931907

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3,3-dimethyl-2H-indole-1-carboxylate?
The IUPAC name of tert-butyl 6-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3,3-dimethyl-2H-indole-1-carboxylate (CID 172977016) is tert-butyl 6-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3,3-dimethyl-2H-indole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3,3-dimethyl-2H-indole-1-carboxylate?
The canonical SMILES for tert-butyl 6-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3,3-dimethyl-2H-indole-1-carboxylate is [H]/N=C(N)/C(C#N)=N/Nc1ccc2c(c1)N(C(=O)OC(C)(C)C)CC2(C)C.
What is the InChIKey of tert-butyl 6-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3,3-dimethyl-2H-indole-1-carboxylate?
The InChIKey is NXLHIEMWSIODST-YDZHTSKRSA-N. The full InChI is InChI=1S/C18H24N6O2/c1-17(2,3)26-16(25)24-10-18(4,5)12-7-6-11(8-14(12)24)22-23-13(9-19)15(20)21/h6-8,22H,10H2,1-5H3,(H3,20,21)/b23-13+.
What are the key properties of tert-butyl 6-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3,3-dimethyl-2H-indole-1-carboxylate?
tert-butyl 6-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3,3-dimethyl-2H-indole-1-carboxylate has a molecular weight of 356.43 g/mol, XLogP of 2.95, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3,3-dimethyl-2H-indole-1-carboxylate is sourced from PubChem (CID 172977016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).