tert-butyl N-methyl-N-[(4R,5S)-1-(4-methylphenyl)sulfonyl-5-(2-methylprop-2-enyl)-4,5-dihydro-3H-benzo[cd]indol-4-yl]carbamate

C28H34N2O4S — CID 10815070

IUPACtert-butyl N-methyl-N-[(4R,5S)-1-(4-methylphenyl)sulfonyl-5-(2-methylprop-2-enyl)-4,5-dihydro-3H-benzo[cd]indol-4-yl]carbamate
SMILESC=C(C)C[C@H]1c2cccc3c2c(cn3S(=O)(=O)c2ccc(C)cc2)C[C@H]1N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C28H34N2O4S/c1-18(2)15-23-22-9-8-10-24-26(22)20(16-25(23)29(7)27(31)34-28(4,5)6)17-30(24)35(32,33)21-13-11-19(3)12-14-21/h8-14,17,23,25H,1,15-16H2,2-7H3/t23-,25+/m0/s1
InChIKeyLFMDKCGBVCWYRC-UKILVPOCSA-N
MW494.66 g/mol
LogP6.03
Rot. Bonds5

About tert-butyl N-methyl-N-[(4R,5S)-1-(4-methylphenyl)sulfonyl-5-(2-methylprop-2-enyl)-4,5-dihydro-3H-benzo[cd]indol-4-yl]carbamate

tert-butyl N-methyl-N-[(4R,5S)-1-(4-methylphenyl)sulfonyl-5-(2-methylprop-2-enyl)-4,5-dihydro-3H-benzo[cd]indol-4-yl]carbamate (PubChem CID 10815070) has the molecular formula C28H34N2O4S and a molecular weight of 494.66 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[(4R,5S)-1-(4-methylphenyl)sulfonyl-5-(2-methylprop-2-enyl)-4,5-dihydro-3H-benzo[cd]indol-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[(4R,5S)-1-(4-methylphenyl)sulfonyl-5-(2-methylprop-2-enyl)-4,5-dihydro-3H-benzo[cd]indol-4-yl]carbamate
PubChem CID10815070
Molecular FormulaC28H34N2O4S
Molecular Weight494.66 g/mol
Exact Mass494.22
IUPAC Nametert-butyl N-methyl-N-[(4R,5S)-1-(4-methylphenyl)sulfonyl-5-(2-methylprop-2-enyl)-4,5-dihydro-3H-benzo[cd]indol-4-yl]carbamate
SMILESC=C(C)C[C@H]1c2cccc3c2c(cn3S(=O)(=O)c2ccc(C)cc2)C[C@H]1N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C28H34N2O4S/c1-18(2)15-23-22-9-8-10-24-26(22)20(16-25(23)29(7)27(31)34-28(4,5)6)17-30(24)35(32,33)21-13-11-19(3)12-14-21/h8-14,17,23,25H,1,15-16H2,2-7H3/t23-,25+/m0/s1
InChIKeyLFMDKCGBVCWYRC-UKILVPOCSA-N
XLogP6.03
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.66
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[1-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-benzo[cd]indol-5-yl]acetate
CID 15338578
methyl (E)-3-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-enoate
CID 15508375
tert-butyl N-(3-methylbut-3-enyl)-N-(4-methylphenyl)sulfonylcarbamate
CID 15548420
methyl (6aR,9S)-4,7-bis-(4-methylphenyl)sulfonyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylate
CID 25146296
(6aR,9R)-7-methyl-4-(4-methylphenyl)sulfonyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylic acid
CID 135055700
tert-butyl N-methyl-N-[2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-2-oxoethyl]carbamate
CID 90359093
tert-butyl N-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
CID 66925017
tert-butyl N-[(3-methylphenyl)methyl]-N-[[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methyl]carbamate
CID 10765091
tert-butyl N-[1-[2-chloro-5-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-N-methylcarbamate
CID 90786565
tert-butyl N-[(1R)-2-hydroxy-1-[1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]carbamate
CID 71490277
tert-butyl N-[1-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate
CID 23202970
tert-butyl N-methyl-N-[2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]-2-oxoethyl]carbamate
CID 90358865

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[(4R,5S)-1-(4-methylphenyl)sulfonyl-5-(2-methylprop-2-enyl)-4,5-dihydro-3H-benzo[cd]indol-4-yl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[(4R,5S)-1-(4-methylphenyl)sulfonyl-5-(2-methylprop-2-enyl)-4,5-dihydro-3H-benzo[cd]indol-4-yl]carbamate (CID 10815070) is tert-butyl N-methyl-N-[(4R,5S)-1-(4-methylphenyl)sulfonyl-5-(2-methylprop-2-enyl)-4,5-dihydro-3H-benzo[cd]indol-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[(4R,5S)-1-(4-methylphenyl)sulfonyl-5-(2-methylprop-2-enyl)-4,5-dihydro-3H-benzo[cd]indol-4-yl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[(4R,5S)-1-(4-methylphenyl)sulfonyl-5-(2-methylprop-2-enyl)-4,5-dihydro-3H-benzo[cd]indol-4-yl]carbamate is C=C(C)C[C@H]1c2cccc3c2c(cn3S(=O)(=O)c2ccc(C)cc2)C[C@H]1N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[(4R,5S)-1-(4-methylphenyl)sulfonyl-5-(2-methylprop-2-enyl)-4,5-dihydro-3H-benzo[cd]indol-4-yl]carbamate?
The InChIKey is LFMDKCGBVCWYRC-UKILVPOCSA-N. The full InChI is InChI=1S/C28H34N2O4S/c1-18(2)15-23-22-9-8-10-24-26(22)20(16-25(23)29(7)27(31)34-28(4,5)6)17-30(24)35(32,33)21-13-11-19(3)12-14-21/h8-14,17,23,25H,1,15-16H2,2-7H3/t23-,25+/m0/s1.
What are the key properties of tert-butyl N-methyl-N-[(4R,5S)-1-(4-methylphenyl)sulfonyl-5-(2-methylprop-2-enyl)-4,5-dihydro-3H-benzo[cd]indol-4-yl]carbamate?
tert-butyl N-methyl-N-[(4R,5S)-1-(4-methylphenyl)sulfonyl-5-(2-methylprop-2-enyl)-4,5-dihydro-3H-benzo[cd]indol-4-yl]carbamate has a molecular weight of 494.66 g/mol, XLogP of 6.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[(4R,5S)-1-(4-methylphenyl)sulfonyl-5-(2-methylprop-2-enyl)-4,5-dihydro-3H-benzo[cd]indol-4-yl]carbamate is sourced from PubChem (CID 10815070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).