tert-butyl 5-[5-[2-(dimethylamino)ethoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carbonyl]-3-methylindole-1-carboxylate

C32H39N3O6 — CID 121485479

IUPACtert-butyl 5-[5-[2-(dimethylamino)ethoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carbonyl]-3-methylindole-1-carboxylate
SMILESCc1cn(C(=O)OC(C)(C)C)c2ccc(C(=O)c3cc4cc(OCCN(C)C)ccc4n3C(=O)OC(C)(C)C)cc12
InChIInChI=1S/C32H39N3O6/c1-20-19-34(29(37)40-31(2,3)4)26-12-10-21(17-24(20)26)28(36)27-18-22-16-23(39-15-14-33(8)9)11-13-25(22)35(27)30(38)41-32(5,6)7/h10-13,16-19H,14-15H2,1-9H3
InChIKeyMFJLHIUPAAVXMU-UHFFFAOYSA-N
MW561.68 g/mol
LogP6.64
Rot. Bonds6

About tert-butyl 5-[5-[2-(dimethylamino)ethoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carbonyl]-3-methylindole-1-carboxylate

tert-butyl 5-[5-[2-(dimethylamino)ethoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carbonyl]-3-methylindole-1-carboxylate (PubChem CID 121485479) has the molecular formula C32H39N3O6 and a molecular weight of 561.68 g/mol. Its IUPAC name is tert-butyl 5-[5-[2-(dimethylamino)ethoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carbonyl]-3-methylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[5-[2-(dimethylamino)ethoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carbonyl]-3-methylindole-1-carboxylate
PubChem CID121485479
Molecular FormulaC32H39N3O6
Molecular Weight561.68 g/mol
Exact Mass561.28
IUPAC Nametert-butyl 5-[5-[2-(dimethylamino)ethoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carbonyl]-3-methylindole-1-carboxylate
SMILESCc1cn(C(=O)OC(C)(C)C)c2ccc(C(=O)c3cc4cc(OCCN(C)C)ccc4n3C(=O)OC(C)(C)C)cc12
InChIInChI=1S/C32H39N3O6/c1-20-19-34(29(37)40-31(2,3)4)26-12-10-21(17-24(20)26)28(36)27-18-22-16-23(39-15-14-33(8)9)11-13-25(22)35(27)30(38)41-32(5,6)7/h10-13,16-19H,14-15H2,1-9H3
InChIKeyMFJLHIUPAAVXMU-UHFFFAOYSA-N
XLogP6.64
TPSA92.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.68
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 5-[5-[2-(dimethylamino)ethoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carbonyl]-3-methylindole-1-carboxylate with MolForge

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Related Compounds

tert-butyl 5-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-2-(4-phenoxybenzoyl)indole-1-carboxylate
CID 149434005
tert-butyl 3-[2-(dimethylamino)ethyl]-5-formylindole-1-carboxylate
CID 19970899
tert-butyl 5-carbamoyl-3-iodoindole-1-carboxylate
CID 67960127
tert-butyl 6-fluoro-3-methylindole-1-carboxylate
CID 45103063
tert-butyl 2-(4-iodobenzoyl)pyrrolo[3,2-c]pyridine-1-carboxylate
CID 138534617
tert-butyl 5-methoxy-2-[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]indole-1-carboxylate
CID 24807321
6-O-tert-butyl 1-O-[[3-[2-(dimethylamino)ethyl]-5-methoxyindole-1-carbonyl]oxymethyl] hexanedioate
CID 166467222
4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid
CID 125449025
tert-butyl 5-amino-3-[2-(diethylamino)ethoxy]-2-methylindole-1-carboxylate
CID 25171083
(2-methylpropan-2-yl)oxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate
CID 168931262
bis[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]methanone
CID 166467355
1-O-tert-butyl 5-O-methyl 3-(2-aminoethyl)indole-1,5-dicarboxylate;hydrochloride
CID 18526246

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[5-[2-(dimethylamino)ethoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carbonyl]-3-methylindole-1-carboxylate?
The IUPAC name of tert-butyl 5-[5-[2-(dimethylamino)ethoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carbonyl]-3-methylindole-1-carboxylate (CID 121485479) is tert-butyl 5-[5-[2-(dimethylamino)ethoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carbonyl]-3-methylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[5-[2-(dimethylamino)ethoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carbonyl]-3-methylindole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[5-[2-(dimethylamino)ethoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carbonyl]-3-methylindole-1-carboxylate is Cc1cn(C(=O)OC(C)(C)C)c2ccc(C(=O)c3cc4cc(OCCN(C)C)ccc4n3C(=O)OC(C)(C)C)cc12.
What is the InChIKey of tert-butyl 5-[5-[2-(dimethylamino)ethoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carbonyl]-3-methylindole-1-carboxylate?
The InChIKey is MFJLHIUPAAVXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O6/c1-20-19-34(29(37)40-31(2,3)4)26-12-10-21(17-24(20)26)28(36)27-18-22-16-23(39-15-14-33(8)9)11-13-25(22)35(27)30(38)41-32(5,6)7/h10-13,16-19H,14-15H2,1-9H3.
What are the key properties of tert-butyl 5-[5-[2-(dimethylamino)ethoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carbonyl]-3-methylindole-1-carboxylate?
tert-butyl 5-[5-[2-(dimethylamino)ethoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carbonyl]-3-methylindole-1-carboxylate has a molecular weight of 561.68 g/mol, XLogP of 6.64, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[5-[2-(dimethylamino)ethoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carbonyl]-3-methylindole-1-carboxylate is sourced from PubChem (CID 121485479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).