tert-butyl 2-[3-(1-cyanocyclopropyl)phenyl]-5-(1-methoxy-2-methyl-1-oxopropan-2-yl)sulfanylindole-1-carboxylate

C28H30N2O4S — CID 172609361

IUPACtert-butyl 2-[3-(1-cyanocyclopropyl)phenyl]-5-(1-methoxy-2-methyl-1-oxopropan-2-yl)sulfanylindole-1-carboxylate
SMILESCOC(=O)C(C)(C)Sc1ccc2c(c1)cc(-c1cccc(C3(C#N)CC3)c1)n2C(=O)OC(C)(C)C
InChIInChI=1S/C28H30N2O4S/c1-26(2,3)34-25(32)30-22-11-10-21(35-27(4,5)24(31)33-6)15-19(22)16-23(30)18-8-7-9-20(14-18)28(17-29)12-13-28/h7-11,14-16H,12-13H2,1-6H3
InChIKeyPDPVMUGKYPLVIS-UHFFFAOYSA-N
MW490.63 g/mol
LogP6.69
Rot. Bonds5

About tert-butyl 2-[3-(1-cyanocyclopropyl)phenyl]-5-(1-methoxy-2-methyl-1-oxopropan-2-yl)sulfanylindole-1-carboxylate

tert-butyl 2-[3-(1-cyanocyclopropyl)phenyl]-5-(1-methoxy-2-methyl-1-oxopropan-2-yl)sulfanylindole-1-carboxylate (PubChem CID 172609361) has the molecular formula C28H30N2O4S and a molecular weight of 490.63 g/mol. Its IUPAC name is tert-butyl 2-[3-(1-cyanocyclopropyl)phenyl]-5-(1-methoxy-2-methyl-1-oxopropan-2-yl)sulfanylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3-(1-cyanocyclopropyl)phenyl]-5-(1-methoxy-2-methyl-1-oxopropan-2-yl)sulfanylindole-1-carboxylate
PubChem CID172609361
Molecular FormulaC28H30N2O4S
Molecular Weight490.63 g/mol
Exact Mass490.19
IUPAC Nametert-butyl 2-[3-(1-cyanocyclopropyl)phenyl]-5-(1-methoxy-2-methyl-1-oxopropan-2-yl)sulfanylindole-1-carboxylate
SMILESCOC(=O)C(C)(C)Sc1ccc2c(c1)cc(-c1cccc(C3(C#N)CC3)c1)n2C(=O)OC(C)(C)C
InChIInChI=1S/C28H30N2O4S/c1-26(2,3)34-25(32)30-22-11-10-21(35-27(4,5)24(31)33-6)15-19(22)16-23(30)18-8-7-9-20(14-18)28(17-29)12-13-28/h7-11,14-16H,12-13H2,1-6H3
InChIKeyPDPVMUGKYPLVIS-UHFFFAOYSA-N
XLogP6.69
TPSA81.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.63
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[3-(1-cyanocyclopropyl)phenyl]-5-(1-methoxy-2-methyl-1-oxopropan-2-yl)sulfanylindole-1-carboxylate with MolForge

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Related Compounds

tert-butyl 2-(3-tert-butylphenyl)-5-(2-methoxy-2-oxoethyl)sulfanylindole-1-carboxylate
CID 172609062
2-[[2-[3-(1-cyanocyclopropyl)phenyl]-1H-indol-5-yl]sulfanyl]-2-methylpropanoic acid
CID 172609386
tert-butyl 2-(3-fluorophenyl)indole-1-carboxylate
CID 154706702
tert-butyl 6-methyl-2-phenylindole-1-carboxylate
CID 118481717
tert-butyl 5-methoxy-2-[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]indole-1-carboxylate
CID 24807321
tert-butyl 2-[4-(cyanomethyl)phenyl]indole-1-carboxylate
CID 25190804
tert-butyl 2-[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-5-cyanoindole-1-carboxylate
CID 25190820
tert-butyl 2-phenylpyrrolo[3,2-c]pyridine-1-carboxylate
CID 69193959
tert-butyl 5-[1-(tert-butylamino)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)indole-1-carboxylate
CID 25101372
tert-butyl 6-cyano-2-[4-(4-pyridin-2-ylanilino)phenyl]indole-1-carboxylate
CID 90165338
4-[5,5,8,8-tetramethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydrobenzo[f]indol-2-yl]benzoic acid
CID 57153120
tert-butyl 6-bromo-2-[4-(4-cyanoanilino)phenyl]indole-1-carboxylate
CID 90165353

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(1-cyanocyclopropyl)phenyl]-5-(1-methoxy-2-methyl-1-oxopropan-2-yl)sulfanylindole-1-carboxylate?
The IUPAC name of tert-butyl 2-[3-(1-cyanocyclopropyl)phenyl]-5-(1-methoxy-2-methyl-1-oxopropan-2-yl)sulfanylindole-1-carboxylate (CID 172609361) is tert-butyl 2-[3-(1-cyanocyclopropyl)phenyl]-5-(1-methoxy-2-methyl-1-oxopropan-2-yl)sulfanylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[3-(1-cyanocyclopropyl)phenyl]-5-(1-methoxy-2-methyl-1-oxopropan-2-yl)sulfanylindole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[3-(1-cyanocyclopropyl)phenyl]-5-(1-methoxy-2-methyl-1-oxopropan-2-yl)sulfanylindole-1-carboxylate is COC(=O)C(C)(C)Sc1ccc2c(c1)cc(-c1cccc(C3(C#N)CC3)c1)n2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[3-(1-cyanocyclopropyl)phenyl]-5-(1-methoxy-2-methyl-1-oxopropan-2-yl)sulfanylindole-1-carboxylate?
The InChIKey is PDPVMUGKYPLVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O4S/c1-26(2,3)34-25(32)30-22-11-10-21(35-27(4,5)24(31)33-6)15-19(22)16-23(30)18-8-7-9-20(14-18)28(17-29)12-13-28/h7-11,14-16H,12-13H2,1-6H3.
What are the key properties of tert-butyl 2-[3-(1-cyanocyclopropyl)phenyl]-5-(1-methoxy-2-methyl-1-oxopropan-2-yl)sulfanylindole-1-carboxylate?
tert-butyl 2-[3-(1-cyanocyclopropyl)phenyl]-5-(1-methoxy-2-methyl-1-oxopropan-2-yl)sulfanylindole-1-carboxylate has a molecular weight of 490.63 g/mol, XLogP of 6.69, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(1-cyanocyclopropyl)phenyl]-5-(1-methoxy-2-methyl-1-oxopropan-2-yl)sulfanylindole-1-carboxylate is sourced from PubChem (CID 172609361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).