tert-butyl N-[2-[4,7-dimethoxy-1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C29H38N2O8S — CID 11671435

IUPACtert-butyl N-[2-[4,7-dimethoxy-1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCOc1ccc(OC)c2c1c(CCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cn2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H38N2O8S/c1-19-10-12-21(13-11-19)40(34,35)31-18-20(24-22(36-8)14-15-23(37-9)25(24)31)16-17-30(26(32)38-28(2,3)4)27(33)39-29(5,6)7/h10-15,18H,16-17H2,1-9H3
InChIKeyZVAHDPYVQBVVDH-UHFFFAOYSA-N
MW574.70 g/mol
LogP5.92
Rot. Bonds7

About tert-butyl N-[2-[4,7-dimethoxy-1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[2-[4,7-dimethoxy-1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 11671435) has the molecular formula C29H38N2O8S and a molecular weight of 574.70 g/mol. Its IUPAC name is tert-butyl N-[2-[4,7-dimethoxy-1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4,7-dimethoxy-1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID11671435
Molecular FormulaC29H38N2O8S
Molecular Weight574.70 g/mol
Exact Mass574.23
IUPAC Nametert-butyl N-[2-[4,7-dimethoxy-1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCOc1ccc(OC)c2c1c(CCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cn2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H38N2O8S/c1-19-10-12-21(13-11-19)40(34,35)31-18-20(24-22(36-8)14-15-23(37-9)25(24)31)16-17-30(26(32)38-28(2,3)4)27(33)39-29(5,6)7/h10-15,18H,16-17H2,1-9H3
InChIKeyZVAHDPYVQBVVDH-UHFFFAOYSA-N
XLogP5.92
TPSA113.37 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.70
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-[4,7-dimethoxy-1-(4-methylphenyl)sulfonylindol-3-yl]ethanamine
CID 11595914
tert-butyl N-[2-[1-(4-methylphenyl)sulfonyl-5-phenylmethoxyindol-3-yl]ethyl]-N-[2-[1-(4-methylphenyl)sulfonyl-5-phenylmethoxyindol-3-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamate
CID 102359411
2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 166148686
tert-butyl N-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
CID 66925017
tert-butyl N-methyl-N-[2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-2-oxoethyl]carbamate
CID 90359093
tert-butyl N-[2-[1-(4-methylphenyl)sulfonyl-4,7-dioxoindol-3-yl]ethyl]carbamate
CID 10837008
tert-butyl N-methyl-N-[2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]-2-oxoethyl]carbamate
CID 90358865
methyl (2R)-3-[1-(4-methylphenyl)sulfonyl-4-nitroindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 90443814
tert-butyl N-(3,3-dimethylbutyl)-N-(4-methylphenyl)sulfonylcarbamate
CID 177466380
tert-butyl N-[10-(4-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-N-propylcarbamate
CID 166010681
tert-butyl (4-methylphenyl)sulfonylformate
CID 175694801
2-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]-N,N-dimethylethanamine;hydrochloride
CID 21258548

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4,7-dimethoxy-1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4,7-dimethoxy-1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 11671435) is tert-butyl N-[2-[4,7-dimethoxy-1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4,7-dimethoxy-1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4,7-dimethoxy-1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is COc1ccc(OC)c2c1c(CCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cn2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of tert-butyl N-[2-[4,7-dimethoxy-1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is ZVAHDPYVQBVVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O8S/c1-19-10-12-21(13-11-19)40(34,35)31-18-20(24-22(36-8)14-15-23(37-9)25(24)31)16-17-30(26(32)38-28(2,3)4)27(33)39-29(5,6)7/h10-15,18H,16-17H2,1-9H3.
What are the key properties of tert-butyl N-[2-[4,7-dimethoxy-1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[2-[4,7-dimethoxy-1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 574.70 g/mol, XLogP of 5.92, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4,7-dimethoxy-1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 11671435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).