tert-butyl N-[(6R)-2-(3-fluoro-5-formylphenyl)-3-(4-methylphenyl)sulfonyl-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate

C30H29FN2O5S — CID 142413355

IUPACtert-butyl N-[(6R)-2-(3-fluoro-5-formylphenyl)-3-(4-methylphenyl)sulfonyl-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate
SMILESCc1ccc(S(=O)(=O)n2c(-c3cc(F)cc(C=O)c3)cc3c4c(ccc32)[C@H](NC(=O)OC(C)(C)C)CC4)cc1
InChIInChI=1S/C30H29FN2O5S/c1-18-5-7-22(8-6-18)39(36,37)33-27-12-10-24-23(9-11-26(24)32-29(35)38-30(2,3)4)25(27)16-28(33)20-13-19(17-34)14-21(31)15-20/h5-8,10,12-17,26H,9,11H2,1-4H3,(H,32,35)/t26-/m1/s1
InChIKeyXVEWDAISOMKLOC-AREMUKBSSA-N
MW548.64 g/mol
LogP6.32
Rot. Bonds5

About tert-butyl N-[(6R)-2-(3-fluoro-5-formylphenyl)-3-(4-methylphenyl)sulfonyl-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate

tert-butyl N-[(6R)-2-(3-fluoro-5-formylphenyl)-3-(4-methylphenyl)sulfonyl-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate (PubChem CID 142413355) has the molecular formula C30H29FN2O5S and a molecular weight of 548.64 g/mol. Its IUPAC name is tert-butyl N-[(6R)-2-(3-fluoro-5-formylphenyl)-3-(4-methylphenyl)sulfonyl-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(6R)-2-(3-fluoro-5-formylphenyl)-3-(4-methylphenyl)sulfonyl-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate
PubChem CID142413355
Molecular FormulaC30H29FN2O5S
Molecular Weight548.64 g/mol
Exact Mass548.18
IUPAC Nametert-butyl N-[(6R)-2-(3-fluoro-5-formylphenyl)-3-(4-methylphenyl)sulfonyl-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate
SMILESCc1ccc(S(=O)(=O)n2c(-c3cc(F)cc(C=O)c3)cc3c4c(ccc32)[C@H](NC(=O)OC(C)(C)C)CC4)cc1
InChIInChI=1S/C30H29FN2O5S/c1-18-5-7-22(8-6-18)39(36,37)33-27-12-10-24-23(9-11-26(24)32-29(35)38-30(2,3)4)25(27)16-28(33)20-13-19(17-34)14-21(31)15-20/h5-8,10,12-17,26H,9,11H2,1-4H3,(H,32,35)/t26-/m1/s1
InChIKeyXVEWDAISOMKLOC-AREMUKBSSA-N
XLogP6.32
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.64
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(6R)-3-(benzenesulfonyl)-2-(2-methylpyrimidin-5-yl)-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate
CID 142413247
tert-butyl N-[(6R)-3-(benzenesulfonyl)-2-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate
CID 142413226
tert-butyl N-[(6R)-3-(benzenesulfonyl)-2-(3-methyl-4-pyridinyl)-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate
CID 142413341
tert-butyl N-[(6R)-3-(benzenesulfonyl)-2-[5-[2-tri(propan-2-yl)silyloxyethyl]pyrazin-2-yl]-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate
CID 142413217
tert-butyl N-[1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl]carbamate
CID 132517243
tert-butyl 3-[5-[5-fluoro-2-(4-formylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-3-(methoxymethoxy)azetidine-1-carboxylate
CID 87233176
tert-butyl N-(6-fluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)carbamate
CID 155190208
tert-butyl N-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]carbamate
CID 129181815
tert-butyl N-(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl)carbamate
CID 134337615
tert-butyl N-[(1R)-4-cyano-2,3-dihydro-1H-inden-1-yl]carbamate
CID 52938554
tert-butyl N-[(1S,4S)-4-hydroxy-7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 146389218
1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 19433660

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(6R)-2-(3-fluoro-5-formylphenyl)-3-(4-methylphenyl)sulfonyl-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate?
The IUPAC name of tert-butyl N-[(6R)-2-(3-fluoro-5-formylphenyl)-3-(4-methylphenyl)sulfonyl-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate (CID 142413355) is tert-butyl N-[(6R)-2-(3-fluoro-5-formylphenyl)-3-(4-methylphenyl)sulfonyl-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(6R)-2-(3-fluoro-5-formylphenyl)-3-(4-methylphenyl)sulfonyl-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[(6R)-2-(3-fluoro-5-formylphenyl)-3-(4-methylphenyl)sulfonyl-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate is Cc1ccc(S(=O)(=O)n2c(-c3cc(F)cc(C=O)c3)cc3c4c(ccc32)[C@H](NC(=O)OC(C)(C)C)CC4)cc1.
What is the InChIKey of tert-butyl N-[(6R)-2-(3-fluoro-5-formylphenyl)-3-(4-methylphenyl)sulfonyl-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate?
The InChIKey is XVEWDAISOMKLOC-AREMUKBSSA-N. The full InChI is InChI=1S/C30H29FN2O5S/c1-18-5-7-22(8-6-18)39(36,37)33-27-12-10-24-23(9-11-26(24)32-29(35)38-30(2,3)4)25(27)16-28(33)20-13-19(17-34)14-21(31)15-20/h5-8,10,12-17,26H,9,11H2,1-4H3,(H,32,35)/t26-/m1/s1.
What are the key properties of tert-butyl N-[(6R)-2-(3-fluoro-5-formylphenyl)-3-(4-methylphenyl)sulfonyl-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate?
tert-butyl N-[(6R)-2-(3-fluoro-5-formylphenyl)-3-(4-methylphenyl)sulfonyl-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate has a molecular weight of 548.64 g/mol, XLogP of 6.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(6R)-2-(3-fluoro-5-formylphenyl)-3-(4-methylphenyl)sulfonyl-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate is sourced from PubChem (CID 142413355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).