tert-butyl N-[[3-(2-cyclopropylethynyl)-6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]carbamate

C25H24FN3O3 — CID 142485636

IUPACtert-butyl N-[[3-(2-cyclopropylethynyl)-6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]carbamate
SMILESCC(C)(C)OC(=O)NNC(=O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1C#CC1CC1
InChIInChI=1S/C25H24FN3O3/c1-25(2,3)32-24(31)29-28-23(30)22-20(12-6-15-4-5-15)19-13-9-17(14-21(19)27-22)16-7-10-18(26)11-8-16/h7-11,13-15,27H,4-5H2,1-3H3,(H,28,30)(H,29,31)
InChIKeyNBTVTACKTABGSG-UHFFFAOYSA-N
MW433.48 g/mol
LogP4.91
Rot. Bonds2

About tert-butyl N-[[3-(2-cyclopropylethynyl)-6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]carbamate

tert-butyl N-[[3-(2-cyclopropylethynyl)-6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]carbamate (PubChem CID 142485636) has the molecular formula C25H24FN3O3 and a molecular weight of 433.48 g/mol. Its IUPAC name is tert-butyl N-[[3-(2-cyclopropylethynyl)-6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-(2-cyclopropylethynyl)-6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]carbamate
PubChem CID142485636
Molecular FormulaC25H24FN3O3
Molecular Weight433.48 g/mol
Exact Mass433.18
IUPAC Nametert-butyl N-[[3-(2-cyclopropylethynyl)-6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]carbamate
SMILESCC(C)(C)OC(=O)NNC(=O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1C#CC1CC1
InChIInChI=1S/C25H24FN3O3/c1-25(2,3)32-24(31)29-28-23(30)22-20(12-6-15-4-5-15)19-13-9-17(14-21(19)27-22)16-7-10-18(26)11-8-16/h7-11,13-15,27H,4-5H2,1-3H3,(H,28,30)(H,29,31)
InChIKeyNBTVTACKTABGSG-UHFFFAOYSA-N
XLogP4.91
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2-cyclopropylethynyl)-N-(2,5-diaminopentyl)-6-(4-fluorophenyl)-1H-indole-2-carboxamide;dihydrochloride
CID 154944440
tert-butyl N-[(2S)-5-amino-1-[[3-cyclopropyl-6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentan-2-yl]carbamate
CID 142485571
N-[[(1S,3R)-3-(aminomethyl)cyclopentyl]methyl]-3,6-bis(4-fluorophenyl)-1H-indole-2-carboxamide
CID 158025790
tert-butyl N-[(4-fluoro-2-methoxybenzoyl)amino]carbamate
CID 177243692
tert-butyl N-[4-(4-fluorophenyl)-2-(methylamino)phenyl]carbamate
CID 147462087
tert-butyl N-[[cyclopropyl-(4-fluorophenyl)methyl]amino]carbamate
CID 107237014
methyl 6-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate
CID 135386772
tert-butyl N-[[4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]benzoyl]amino]carbamate
CID 69316615
tert-butyl N-[(4-chloro-2-fluorobenzoyl)amino]carbamate
CID 26043246
tert-butyl N-[[5-chloro-2-(cyclopropylamino)-4-fluorobenzoyl]amino]carbamate
CID 21041215
tert-butyl N-[[(1R,2R,3R)-3-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)amino]methyl]-2-hydroxycyclopentyl]methyl]carbamate
CID 175625984
tert-butyl N-[(4-cyano-2-fluorobenzoyl)amino]carbamate
CID 171840016

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-(2-cyclopropylethynyl)-6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]carbamate?
The IUPAC name of tert-butyl N-[[3-(2-cyclopropylethynyl)-6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]carbamate (CID 142485636) is tert-butyl N-[[3-(2-cyclopropylethynyl)-6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[[3-(2-cyclopropylethynyl)-6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]carbamate?
The canonical SMILES for tert-butyl N-[[3-(2-cyclopropylethynyl)-6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]carbamate is CC(C)(C)OC(=O)NNC(=O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1C#CC1CC1.
What is the InChIKey of tert-butyl N-[[3-(2-cyclopropylethynyl)-6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]carbamate?
The InChIKey is NBTVTACKTABGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O3/c1-25(2,3)32-24(31)29-28-23(30)22-20(12-6-15-4-5-15)19-13-9-17(14-21(19)27-22)16-7-10-18(26)11-8-16/h7-11,13-15,27H,4-5H2,1-3H3,(H,28,30)(H,29,31).
What are the key properties of tert-butyl N-[[3-(2-cyclopropylethynyl)-6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]carbamate?
tert-butyl N-[[3-(2-cyclopropylethynyl)-6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]carbamate has a molecular weight of 433.48 g/mol, XLogP of 4.91, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-(2-cyclopropylethynyl)-6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]carbamate is sourced from PubChem (CID 142485636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).