tert-butyl N-[2-[2-tert-butyl-5-[[2-cyclopropyl-2-(2-ethyl-2-fluoro-1,3-benzodioxol-5-yl)acetyl]amino]-6-fluoroindol-1-yl]ethyl]carbamate

C33H41F2N3O5 — CID 143559189

IUPACtert-butyl N-[2-[2-tert-butyl-5-[[2-cyclopropyl-2-(2-ethyl-2-fluoro-1,3-benzodioxol-5-yl)acetyl]amino]-6-fluoroindol-1-yl]ethyl]carbamate
SMILESCCC1(F)Oc2ccc(C(C(=O)Nc3cc4cc(C(C)(C)C)n(CCNC(=O)OC(C)(C)C)c4cc3F)C3CC3)cc2O1
InChIInChI=1S/C33H41F2N3O5/c1-8-33(35)41-25-12-11-20(16-26(25)42-33)28(19-9-10-19)29(39)37-23-15-21-17-27(31(2,3)4)38(24(21)18-22(23)34)14-13-36-30(40)43-32(5,6)7/h11-12,15-19,28H,8-10,13-14H2,1-7H3,(H,36,40)(H,37,39)
InChIKeyGECDULQNYJBBAF-UHFFFAOYSA-N
MW597.70 g/mol
LogP7.54
Rot. Bonds8

About tert-butyl N-[2-[2-tert-butyl-5-[[2-cyclopropyl-2-(2-ethyl-2-fluoro-1,3-benzodioxol-5-yl)acetyl]amino]-6-fluoroindol-1-yl]ethyl]carbamate

tert-butyl N-[2-[2-tert-butyl-5-[[2-cyclopropyl-2-(2-ethyl-2-fluoro-1,3-benzodioxol-5-yl)acetyl]amino]-6-fluoroindol-1-yl]ethyl]carbamate (PubChem CID 143559189) has the molecular formula C33H41F2N3O5 and a molecular weight of 597.70 g/mol. Its IUPAC name is tert-butyl N-[2-[2-tert-butyl-5-[[2-cyclopropyl-2-(2-ethyl-2-fluoro-1,3-benzodioxol-5-yl)acetyl]amino]-6-fluoroindol-1-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-tert-butyl-5-[[2-cyclopropyl-2-(2-ethyl-2-fluoro-1,3-benzodioxol-5-yl)acetyl]amino]-6-fluoroindol-1-yl]ethyl]carbamate
PubChem CID143559189
Molecular FormulaC33H41F2N3O5
Molecular Weight597.70 g/mol
Exact Mass597.30
IUPAC Nametert-butyl N-[2-[2-tert-butyl-5-[[2-cyclopropyl-2-(2-ethyl-2-fluoro-1,3-benzodioxol-5-yl)acetyl]amino]-6-fluoroindol-1-yl]ethyl]carbamate
SMILESCCC1(F)Oc2ccc(C(C(=O)Nc3cc4cc(C(C)(C)C)n(CCNC(=O)OC(C)(C)C)c4cc3F)C3CC3)cc2O1
InChIInChI=1S/C33H41F2N3O5/c1-8-33(35)41-25-12-11-20(16-26(25)42-33)28(19-9-10-19)29(39)37-23-15-21-17-27(31(2,3)4)38(24(21)18-22(23)34)14-13-36-30(40)43-32(5,6)7/h11-12,15-19,28H,8-10,13-14H2,1-7H3,(H,36,40)(H,37,39)
InChIKeyGECDULQNYJBBAF-UHFFFAOYSA-N
XLogP7.54
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.70
LogP ≤ 57.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[2-[2-tert-butyl-5-[[2-cyclopropyl-2-(2-ethyl-2-fluoro-1,3-benzodioxol-5-yl)acetyl]amino]-6-fluoroindol-1-yl]ethyl]carbamate with MolForge

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Related Compounds

1-(2,2-Difluoro-1,3-benzodioxol-5-yl)-N-(1-((2R)-2,3-dihydroxypropyl)-6-fluoro-2-(2-hydroxy-1,1-dimethylethyl)-1H-indol-5-yl)cyclopropanecarboxamide
CID 46199646
1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)-N-(1-(2,3-dihydroxypropyl)-6-fluoro-2-(1-hydroxy-2-Methylpropan-2-yl)-1H-indol-5-yl)cyclopropanecarboxaMide
CID 46199801
(R)-1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)-N-(1-(2,3-dihydroxypropyl)-6-fluoro-2-(4-hydroxy-2-methylbutan-2-yl)-1H-indol-5-yl)cyclopropanecarboxamide
CID 46199644
N-(2-tert-butyl-4-cyano-1-(2-hydroxyethyl)-1H-indol-5-yl)-1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropanecarboxamide
CID 46199645
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[2-[4-[(2S)-2,3-dihydroxypropoxy]-2-methylbutan-2-yl]-6-fluoro-1H-indol-5-yl]cyclopropane-1-carboxamide
CID 46199647
(R)-1-(benzo[d][1,3]dioxol-5-yl)-N-(2-tert-butyl-1-(2,3-dihydroxypropyl)-6-fluoro-1H-indol-5-yl)cyclopropanecarboxamide
CID 46199804
N-(2-tert-butyl-4-cyano-1H-indol-5-yl)-1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropanecarboxamide
CID 46199866
2-[2-Tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoroindol-1-yl]ethyl-trimethylazanium
CID 46199870
1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)-N-(6-fluoro-1,1-dimethyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-7-yl)cyclopropanecarboxamide
CID 59129480
N-[2-tert-butyl-1-[2-(dimethylamino)ethyl]-6-fluoroindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 89681959
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[2-[4-[(2S)-2,3-dihydroxypropoxy]-2-methylbutan-2-yl]-1-[(2S)-2,3-dihydroxypropyl]-6-fluoroindol-5-yl]cyclopropane-1-carboxamide
CID 46199494
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-1H-indol-5-yl]cyclopropane-1-carboxamide
CID 46199648

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-tert-butyl-5-[[2-cyclopropyl-2-(2-ethyl-2-fluoro-1,3-benzodioxol-5-yl)acetyl]amino]-6-fluoroindol-1-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-tert-butyl-5-[[2-cyclopropyl-2-(2-ethyl-2-fluoro-1,3-benzodioxol-5-yl)acetyl]amino]-6-fluoroindol-1-yl]ethyl]carbamate (CID 143559189) is tert-butyl N-[2-[2-tert-butyl-5-[[2-cyclopropyl-2-(2-ethyl-2-fluoro-1,3-benzodioxol-5-yl)acetyl]amino]-6-fluoroindol-1-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-tert-butyl-5-[[2-cyclopropyl-2-(2-ethyl-2-fluoro-1,3-benzodioxol-5-yl)acetyl]amino]-6-fluoroindol-1-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-tert-butyl-5-[[2-cyclopropyl-2-(2-ethyl-2-fluoro-1,3-benzodioxol-5-yl)acetyl]amino]-6-fluoroindol-1-yl]ethyl]carbamate is CCC1(F)Oc2ccc(C(C(=O)Nc3cc4cc(C(C)(C)C)n(CCNC(=O)OC(C)(C)C)c4cc3F)C3CC3)cc2O1.
What is the InChIKey of tert-butyl N-[2-[2-tert-butyl-5-[[2-cyclopropyl-2-(2-ethyl-2-fluoro-1,3-benzodioxol-5-yl)acetyl]amino]-6-fluoroindol-1-yl]ethyl]carbamate?
The InChIKey is GECDULQNYJBBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41F2N3O5/c1-8-33(35)41-25-12-11-20(16-26(25)42-33)28(19-9-10-19)29(39)37-23-15-21-17-27(31(2,3)4)38(24(21)18-22(23)34)14-13-36-30(40)43-32(5,6)7/h11-12,15-19,28H,8-10,13-14H2,1-7H3,(H,36,40)(H,37,39).
What are the key properties of tert-butyl N-[2-[2-tert-butyl-5-[[2-cyclopropyl-2-(2-ethyl-2-fluoro-1,3-benzodioxol-5-yl)acetyl]amino]-6-fluoroindol-1-yl]ethyl]carbamate?
tert-butyl N-[2-[2-tert-butyl-5-[[2-cyclopropyl-2-(2-ethyl-2-fluoro-1,3-benzodioxol-5-yl)acetyl]amino]-6-fluoroindol-1-yl]ethyl]carbamate has a molecular weight of 597.70 g/mol, XLogP of 7.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-tert-butyl-5-[[2-cyclopropyl-2-(2-ethyl-2-fluoro-1,3-benzodioxol-5-yl)acetyl]amino]-6-fluoroindol-1-yl]ethyl]carbamate is sourced from PubChem (CID 143559189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).