tert-butyl N-[[1-(benzenesulfonyl)-5-naphthalen-1-ylindol-3-yl]methyl]carbamate

C30H28N2O4S — CID 70053570

IUPACtert-butyl N-[[1-(benzenesulfonyl)-5-naphthalen-1-ylindol-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cn(S(=O)(=O)c2ccccc2)c2ccc(-c3cccc4ccccc34)cc12
InChIInChI=1S/C30H28N2O4S/c1-30(2,3)36-29(33)31-19-23-20-32(37(34,35)24-12-5-4-6-13-24)28-17-16-22(18-27(23)28)26-15-9-11-21-10-7-8-14-25(21)26/h4-18,20H,19H2,1-3H3,(H,31,33)
InChIKeyQJBGVBRFYKIQFG-UHFFFAOYSA-N
MW512.63 g/mol
LogP6.72
Rot. Bonds5

About tert-butyl N-[[1-(benzenesulfonyl)-5-naphthalen-1-ylindol-3-yl]methyl]carbamate

tert-butyl N-[[1-(benzenesulfonyl)-5-naphthalen-1-ylindol-3-yl]methyl]carbamate (PubChem CID 70053570) has the molecular formula C30H28N2O4S and a molecular weight of 512.63 g/mol. Its IUPAC name is tert-butyl N-[[1-(benzenesulfonyl)-5-naphthalen-1-ylindol-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-(benzenesulfonyl)-5-naphthalen-1-ylindol-3-yl]methyl]carbamate
PubChem CID70053570
Molecular FormulaC30H28N2O4S
Molecular Weight512.63 g/mol
Exact Mass512.18
IUPAC Nametert-butyl N-[[1-(benzenesulfonyl)-5-naphthalen-1-ylindol-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cn(S(=O)(=O)c2ccccc2)c2ccc(-c3cccc4ccccc34)cc12
InChIInChI=1S/C30H28N2O4S/c1-30(2,3)36-29(33)31-19-23-20-32(37(34,35)24-12-5-4-6-13-24)28-17-16-22(18-27(23)28)26-15-9-11-21-10-7-8-14-25(21)26/h4-18,20H,19H2,1-3H3,(H,31,33)
InChIKeyQJBGVBRFYKIQFG-UHFFFAOYSA-N
XLogP6.72
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.63
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-naphthalen-1-ylindol-1-yl]methyl]benzoic acid
CID 70052393
tert-butyl N-[1-(benzenesulfonyl)indol-3-yl]sulfonylcarbamate
CID 163284603
tert-butyl N-[[6-(benzenesulfonyl)naphthalen-1-yl]methyl]carbamate
CID 68507933
methyl N-[[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]methyl]carbamate
CID 11538315
tert-butyl N-[2-[1-(3,4-dimethoxyphenyl)sulfonylindol-3-yl]ethyl]carbamate
CID 23655114
tert-butyl N-[[3-(dimethylcarbamoyl)-1-methyl-6-naphthalen-1-ylindol-2-yl]methyl]carbamate
CID 170075780
2-[1-(benzenesulfonyl)-5-naphthalen-1-ylindol-3-yl]ethanamine;2-[2-(5-naphthalen-1-yl-1-naphthalen-2-ylsulfonylindol-3-yl)ethyl]guanidine;dihydrochloride
CID 159055796
(2R)-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 131717762
tert-butyl N-[2-[1-(2-bromophenyl)sulfonylindol-3-yl]ethyl]carbamate
CID 23657541
ethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-naphthalen-1-yl-1-benzothiophene-3-carboxylate
CID 170076121
tert-butyl N-[[4-(benzenesulfonyl)phenyl]methyl]carbamate
CID 146037486
methyl (2R)-2-acetamido-3-[5-[2-methoxy-5-[(1R)-2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]phenyl]-1-(4-methylphenyl)sulfonylindol-3-yl]propanoate
CID 44557826

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(benzenesulfonyl)-5-naphthalen-1-ylindol-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-(benzenesulfonyl)-5-naphthalen-1-ylindol-3-yl]methyl]carbamate (CID 70053570) is tert-butyl N-[[1-(benzenesulfonyl)-5-naphthalen-1-ylindol-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-(benzenesulfonyl)-5-naphthalen-1-ylindol-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-(benzenesulfonyl)-5-naphthalen-1-ylindol-3-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cn(S(=O)(=O)c2ccccc2)c2ccc(-c3cccc4ccccc34)cc12.
What is the InChIKey of tert-butyl N-[[1-(benzenesulfonyl)-5-naphthalen-1-ylindol-3-yl]methyl]carbamate?
The InChIKey is QJBGVBRFYKIQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O4S/c1-30(2,3)36-29(33)31-19-23-20-32(37(34,35)24-12-5-4-6-13-24)28-17-16-22(18-27(23)28)26-15-9-11-21-10-7-8-14-25(21)26/h4-18,20H,19H2,1-3H3,(H,31,33).
What are the key properties of tert-butyl N-[[1-(benzenesulfonyl)-5-naphthalen-1-ylindol-3-yl]methyl]carbamate?
tert-butyl N-[[1-(benzenesulfonyl)-5-naphthalen-1-ylindol-3-yl]methyl]carbamate has a molecular weight of 512.63 g/mol, XLogP of 6.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-(benzenesulfonyl)-5-naphthalen-1-ylindol-3-yl]methyl]carbamate is sourced from PubChem (CID 70053570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).