tert-butyl 3-[[4-[[4-[bis(2-methylpropanoyl)amino]pyrimidin-5-yl]methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methyl]-5-chloro-2-(dimethylcarbamoyl)indole-1-carboxylate

C40H46ClN5O8 — CID 69099696

IUPACtert-butyl 3-[[4-[[4-[bis(2-methylpropanoyl)amino]pyrimidin-5-yl]methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methyl]-5-chloro-2-(dimethylcarbamoyl)indole-1-carboxylate
SMILESCOc1cc(Cc2cncnc2N(C(=O)C(C)C)C(=O)C(C)C)c2cc(Cc3c(C(=O)N(C)C)n(C(=O)OC(C)(C)C)c4ccc(Cl)cc34)oc2c1OC
InChIInChI=1S/C40H46ClN5O8/c1-21(2)36(47)46(37(48)22(3)4)35-24(19-42-20-43-35)14-23-15-31(51-10)34(52-11)33-27(23)17-26(53-33)18-29-28-16-25(41)12-13-30(28)45(32(29)38(49)44(8)9)39(50)54-40(5,6)7/h12-13,15-17,19-22H,14,18H2,1-11H3
InChIKeyYBOYYKJVCVOXCO-UHFFFAOYSA-N
MW760.29 g/mol
LogP7.69
Rot. Bonds10

About tert-butyl 3-[[4-[[4-[bis(2-methylpropanoyl)amino]pyrimidin-5-yl]methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methyl]-5-chloro-2-(dimethylcarbamoyl)indole-1-carboxylate

tert-butyl 3-[[4-[[4-[bis(2-methylpropanoyl)amino]pyrimidin-5-yl]methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methyl]-5-chloro-2-(dimethylcarbamoyl)indole-1-carboxylate (PubChem CID 69099696) has the molecular formula C40H46ClN5O8 and a molecular weight of 760.29 g/mol. Its IUPAC name is tert-butyl 3-[[4-[[4-[bis(2-methylpropanoyl)amino]pyrimidin-5-yl]methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methyl]-5-chloro-2-(dimethylcarbamoyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-[[4-[bis(2-methylpropanoyl)amino]pyrimidin-5-yl]methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methyl]-5-chloro-2-(dimethylcarbamoyl)indole-1-carboxylate
PubChem CID69099696
Molecular FormulaC40H46ClN5O8
Molecular Weight760.29 g/mol
Exact Mass759.30
IUPAC Nametert-butyl 3-[[4-[[4-[bis(2-methylpropanoyl)amino]pyrimidin-5-yl]methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methyl]-5-chloro-2-(dimethylcarbamoyl)indole-1-carboxylate
SMILESCOc1cc(Cc2cncnc2N(C(=O)C(C)C)C(=O)C(C)C)c2cc(Cc3c(C(=O)N(C)C)n(C(=O)OC(C)(C)C)c4ccc(Cl)cc34)oc2c1OC
InChIInChI=1S/C40H46ClN5O8/c1-21(2)36(47)46(37(48)22(3)4)35-24(19-42-20-43-35)14-23-15-31(51-10)34(52-11)33-27(23)17-26(53-33)18-29-28-16-25(41)12-13-30(28)45(32(29)38(49)44(8)9)39(50)54-40(5,6)7/h12-13,15-17,19-22H,14,18H2,1-11H3
InChIKeyYBOYYKJVCVOXCO-UHFFFAOYSA-N
XLogP7.69
TPSA146.30 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500760.29
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 3-[[4-[[4-[bis(2-methylpropanoyl)amino]pyrimidin-5-yl]methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methyl]-5-chloro-2-(dimethylcarbamoyl)indole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[[4-[bis(2-methylpropanoyl)amino]pyrimidin-5-yl]methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methyl]-5-chloro-2-(dimethylcarbamoyl)indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-[[4-[bis(2-methylpropanoyl)amino]pyrimidin-5-yl]methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methyl]-5-chloro-2-(dimethylcarbamoyl)indole-1-carboxylate (CID 69099696) is tert-butyl 3-[[4-[[4-[bis(2-methylpropanoyl)amino]pyrimidin-5-yl]methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methyl]-5-chloro-2-(dimethylcarbamoyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-[[4-[bis(2-methylpropanoyl)amino]pyrimidin-5-yl]methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methyl]-5-chloro-2-(dimethylcarbamoyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-[[4-[bis(2-methylpropanoyl)amino]pyrimidin-5-yl]methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methyl]-5-chloro-2-(dimethylcarbamoyl)indole-1-carboxylate is COc1cc(Cc2cncnc2N(C(=O)C(C)C)C(=O)C(C)C)c2cc(Cc3c(C(=O)N(C)C)n(C(=O)OC(C)(C)C)c4ccc(Cl)cc34)oc2c1OC.
What is the InChIKey of tert-butyl 3-[[4-[[4-[bis(2-methylpropanoyl)amino]pyrimidin-5-yl]methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methyl]-5-chloro-2-(dimethylcarbamoyl)indole-1-carboxylate?
The InChIKey is YBOYYKJVCVOXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46ClN5O8/c1-21(2)36(47)46(37(48)22(3)4)35-24(19-42-20-43-35)14-23-15-31(51-10)34(52-11)33-27(23)17-26(53-33)18-29-28-16-25(41)12-13-30(28)45(32(29)38(49)44(8)9)39(50)54-40(5,6)7/h12-13,15-17,19-22H,14,18H2,1-11H3.
What are the key properties of tert-butyl 3-[[4-[[4-[bis(2-methylpropanoyl)amino]pyrimidin-5-yl]methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methyl]-5-chloro-2-(dimethylcarbamoyl)indole-1-carboxylate?
tert-butyl 3-[[4-[[4-[bis(2-methylpropanoyl)amino]pyrimidin-5-yl]methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methyl]-5-chloro-2-(dimethylcarbamoyl)indole-1-carboxylate has a molecular weight of 760.29 g/mol, XLogP of 7.69, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-[[4-[bis(2-methylpropanoyl)amino]pyrimidin-5-yl]methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methyl]-5-chloro-2-(dimethylcarbamoyl)indole-1-carboxylate is sourced from PubChem (CID 69099696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).