tert-butyl 2-[2-[[4-(6-amino-3H-indol-2-yl)phenyl]carbamoyl]-1-methylimidazol-4-yl]acetate

C25H27N5O3 — CID 160780907

IUPACtert-butyl 2-[2-[[4-(6-amino-3H-indol-2-yl)phenyl]carbamoyl]-1-methylimidazol-4-yl]acetate
SMILESCn1cc(CC(=O)OC(C)(C)C)nc1C(=O)Nc1ccc(C2=Nc3cc(N)ccc3C2)cc1
InChIInChI=1S/C25H27N5O3/c1-25(2,3)33-22(31)13-19-14-30(4)23(27-19)24(32)28-18-9-6-15(7-10-18)20-11-16-5-8-17(26)12-21(16)29-20/h5-10,12,14H,11,13,26H2,1-4H3,(H,28,32)
InChIKeyQJRSHZKINDZOGA-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.82
Rot. Bonds5

About tert-butyl 2-[2-[[4-(6-amino-3H-indol-2-yl)phenyl]carbamoyl]-1-methylimidazol-4-yl]acetate

tert-butyl 2-[2-[[4-(6-amino-3H-indol-2-yl)phenyl]carbamoyl]-1-methylimidazol-4-yl]acetate (PubChem CID 160780907) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is tert-butyl 2-[2-[[4-(6-amino-3H-indol-2-yl)phenyl]carbamoyl]-1-methylimidazol-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[[4-(6-amino-3H-indol-2-yl)phenyl]carbamoyl]-1-methylimidazol-4-yl]acetate
PubChem CID160780907
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Nametert-butyl 2-[2-[[4-(6-amino-3H-indol-2-yl)phenyl]carbamoyl]-1-methylimidazol-4-yl]acetate
SMILESCn1cc(CC(=O)OC(C)(C)C)nc1C(=O)Nc1ccc(C2=Nc3cc(N)ccc3C2)cc1
InChIInChI=1S/C25H27N5O3/c1-25(2,3)33-22(31)13-19-14-30(4)23(27-19)24(32)28-18-9-6-15(7-10-18)20-11-16-5-8-17(26)12-21(16)29-20/h5-10,12,14H,11,13,26H2,1-4H3,(H,28,32)
InChIKeyQJRSHZKINDZOGA-UHFFFAOYSA-N
XLogP3.82
TPSA111.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[4-[2-[4-(4-aminophenyl)-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
CID 160927737
N-(4-aminophenyl)-1,4-dimethylimidazole-2-carboxamide
CID 158458619
tert-butyl N-[1-[4-[5-[2-[4-[[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]amino]phenyl]-3H-indol-6-yl]-1H-benzimidazol-2-yl]anilino]ethenyl]carbamate
CID 158909000
methyl 1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]phenyl]imidazole-2-carboxylate
CID 67253107
tert-butyl 2-(1-tert-butyl-2,3-dihydropyrrolo[2,3-b]pyridin-6-yl)acetate
CID 170260751
prop-2-enyl N-[2-[4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carbonyl]amino]phenyl]-1H-indol-5-yl]carbamate
CID 145425051
2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;tert-butyl N-[1-[4-(3H-indol-2-yl)anilino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]carbamate
CID 163546918
tert-butyl 2-(5-aminoimidazo[1,2-a]pyridin-2-yl)acetate
CID 135396090
tert-butyl 2-(8-aminoimidazo[1,2-a]pyridin-2-yl)acetate
CID 137347565
prop-2-enyl N-[4-[[1-methyl-4-[4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]phenyl]pyrrole-2-carbonyl]amino]phenyl]carbamate
CID 162489070
tert-butyl N-[4-[5-(2-hydroxyacetyl)-1-methylpyrrol-3-yl]phenyl]carbamate;methyl 4-(4-aminophenyl)-1-methylpyrrole-2-carboxylate;methyl 4-[4-[2-[4-(4-aminophenyl)-1-methylpyrrol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carboxylate
CID 158682932
tert-butyl 6-[(4-aminophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 90105359

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[[4-(6-amino-3H-indol-2-yl)phenyl]carbamoyl]-1-methylimidazol-4-yl]acetate?
The IUPAC name of tert-butyl 2-[2-[[4-(6-amino-3H-indol-2-yl)phenyl]carbamoyl]-1-methylimidazol-4-yl]acetate (CID 160780907) is tert-butyl 2-[2-[[4-(6-amino-3H-indol-2-yl)phenyl]carbamoyl]-1-methylimidazol-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[2-[[4-(6-amino-3H-indol-2-yl)phenyl]carbamoyl]-1-methylimidazol-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[2-[[4-(6-amino-3H-indol-2-yl)phenyl]carbamoyl]-1-methylimidazol-4-yl]acetate is Cn1cc(CC(=O)OC(C)(C)C)nc1C(=O)Nc1ccc(C2=Nc3cc(N)ccc3C2)cc1.
What is the InChIKey of tert-butyl 2-[2-[[4-(6-amino-3H-indol-2-yl)phenyl]carbamoyl]-1-methylimidazol-4-yl]acetate?
The InChIKey is QJRSHZKINDZOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-25(2,3)33-22(31)13-19-14-30(4)23(27-19)24(32)28-18-9-6-15(7-10-18)20-11-16-5-8-17(26)12-21(16)29-20/h5-10,12,14H,11,13,26H2,1-4H3,(H,28,32).
What are the key properties of tert-butyl 2-[2-[[4-(6-amino-3H-indol-2-yl)phenyl]carbamoyl]-1-methylimidazol-4-yl]acetate?
tert-butyl 2-[2-[[4-(6-amino-3H-indol-2-yl)phenyl]carbamoyl]-1-methylimidazol-4-yl]acetate has a molecular weight of 445.52 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[[4-(6-amino-3H-indol-2-yl)phenyl]carbamoyl]-1-methylimidazol-4-yl]acetate is sourced from PubChem (CID 160780907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).