tert-butyl 4-[[2-aminoethyl(iodo)amino]methyl]-5-methoxy-7-methylindole-1-carboxylate

C18H26IN3O3 — CID 176939592

IUPACtert-butyl 4-[[2-aminoethyl(iodo)amino]methyl]-5-methoxy-7-methylindole-1-carboxylate
SMILESCOc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1CN(I)CCN
InChIInChI=1S/C18H26IN3O3/c1-12-10-15(24-5)14(11-21(19)9-7-20)13-6-8-22(16(12)13)17(23)25-18(2,3)4/h6,8,10H,7,9,11,20H2,1-5H3
InChIKeySKKJZGOGNLEQEY-UHFFFAOYSA-N
MW459.33 g/mol
LogP3.85
Rot. Bonds5

About tert-butyl 4-[[2-aminoethyl(iodo)amino]methyl]-5-methoxy-7-methylindole-1-carboxylate

tert-butyl 4-[[2-aminoethyl(iodo)amino]methyl]-5-methoxy-7-methylindole-1-carboxylate (PubChem CID 176939592) has the molecular formula C18H26IN3O3 and a molecular weight of 459.33 g/mol. Its IUPAC name is tert-butyl 4-[[2-aminoethyl(iodo)amino]methyl]-5-methoxy-7-methylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-aminoethyl(iodo)amino]methyl]-5-methoxy-7-methylindole-1-carboxylate
PubChem CID176939592
Molecular FormulaC18H26IN3O3
Molecular Weight459.33 g/mol
Exact Mass459.10
IUPAC Nametert-butyl 4-[[2-aminoethyl(iodo)amino]methyl]-5-methoxy-7-methylindole-1-carboxylate
SMILESCOc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1CN(I)CCN
InChIInChI=1S/C18H26IN3O3/c1-12-10-15(24-5)14(11-21(19)9-7-20)13-6-8-22(16(12)13)17(23)25-18(2,3)4/h6,8,10H,7,9,11,20H2,1-5H3
InChIKeySKKJZGOGNLEQEY-UHFFFAOYSA-N
XLogP3.85
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.33
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 5-methoxy-7-methyl-4-[[2-(4-methylsulfanylphenyl)piperidin-1-yl]methyl]indole-1-carboxylate
CID 169049787
tert-butyl 4-[[2-(2-fluoro-4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 121362623
tert-butyl 4-[[(2S)-2-(2-amino-4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 176939827
tert-butyl 5-methoxy-7-methyl-4-[[2-[4-(methylsulfonimidoyl)phenyl]piperidin-1-yl]methyl]indole-1-carboxylate
CID 169049804
tert-butyl 5-hydroxy-4,7-dimethylindole-1-carboxylate
CID 176939664
tert-butyl 5-methoxy-4-[(4-methoxypiperidin-1-yl)methyl]-7-methylindole-1-carboxylate;methyl benzoate
CID 144777732
tert-butyl 4-[[2-(4-diethoxyphosphorylphenyl)-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 138627773
tert-butyl 5-methoxy-4-[[2-(4-methoxycarbonyl-3-methylphenyl)piperazin-1-yl]methyl]-7-methylindole-1-carboxylate
CID 171840612
tert-butyl 4-[[2-(4-hydroxyphenyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 171840232
tert-butyl 4-[[2-(3-amino-4-methoxycarbonylphenyl)-4-ethoxypiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane
CID 176939892
tert-butyl 4-[[(2S)-4-(cyclopropylmethoxy)-2-(4-ethoxycarbonyl-3-fluorophenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 169049846
tert-butyl 5-methoxy-7-methylindole-1-carboxylate
CID 100913508

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-aminoethyl(iodo)amino]methyl]-5-methoxy-7-methylindole-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-aminoethyl(iodo)amino]methyl]-5-methoxy-7-methylindole-1-carboxylate (CID 176939592) is tert-butyl 4-[[2-aminoethyl(iodo)amino]methyl]-5-methoxy-7-methylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-aminoethyl(iodo)amino]methyl]-5-methoxy-7-methylindole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-aminoethyl(iodo)amino]methyl]-5-methoxy-7-methylindole-1-carboxylate is COc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1CN(I)CCN.
What is the InChIKey of tert-butyl 4-[[2-aminoethyl(iodo)amino]methyl]-5-methoxy-7-methylindole-1-carboxylate?
The InChIKey is SKKJZGOGNLEQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26IN3O3/c1-12-10-15(24-5)14(11-21(19)9-7-20)13-6-8-22(16(12)13)17(23)25-18(2,3)4/h6,8,10H,7,9,11,20H2,1-5H3.
What are the key properties of tert-butyl 4-[[2-aminoethyl(iodo)amino]methyl]-5-methoxy-7-methylindole-1-carboxylate?
tert-butyl 4-[[2-aminoethyl(iodo)amino]methyl]-5-methoxy-7-methylindole-1-carboxylate has a molecular weight of 459.33 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-aminoethyl(iodo)amino]methyl]-5-methoxy-7-methylindole-1-carboxylate is sourced from PubChem (CID 176939592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).