tert-butyl N-[(4R)-5-[[5-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate

C26H32FN3O3 — CID 159505362

IUPACtert-butyl N-[(4R)-5-[[5-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate
SMILESC[C@H](CCCNC(=O)OC(C)(C)C)CNC(=O)c1cc2cc(-c3ccc(F)cc3)ccc2[nH]1
InChIInChI=1S/C26H32FN3O3/c1-17(6-5-13-28-25(32)33-26(2,3)4)16-29-24(31)23-15-20-14-19(9-12-22(20)30-23)18-7-10-21(27)11-8-18/h7-12,14-15,17,30H,5-6,13,16H2,1-4H3,(H,28,32)(H,29,31)/t17-/m1/s1
InChIKeyQQHCVJAZZHSOAC-QGZVFWFLSA-N
MW453.56 g/mol
LogP5.64
Rot. Bonds8

About tert-butyl N-[(4R)-5-[[5-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate

tert-butyl N-[(4R)-5-[[5-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate (PubChem CID 159505362) has the molecular formula C26H32FN3O3 and a molecular weight of 453.56 g/mol. Its IUPAC name is tert-butyl N-[(4R)-5-[[5-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4R)-5-[[5-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate
PubChem CID159505362
Molecular FormulaC26H32FN3O3
Molecular Weight453.56 g/mol
Exact Mass453.24
IUPAC Nametert-butyl N-[(4R)-5-[[5-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate
SMILESC[C@H](CCCNC(=O)OC(C)(C)C)CNC(=O)c1cc2cc(-c3ccc(F)cc3)ccc2[nH]1
InChIInChI=1S/C26H32FN3O3/c1-17(6-5-13-28-25(32)33-26(2,3)4)16-29-24(31)23-15-20-14-19(9-12-22(20)30-23)18-7-10-21(27)11-8-18/h7-12,14-15,17,30H,5-6,13,16H2,1-4H3,(H,28,32)(H,29,31)/t17-/m1/s1
InChIKeyQQHCVJAZZHSOAC-QGZVFWFLSA-N
XLogP5.64
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.56
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2,5-dihydroxypentyl)-5-(4-fluorophenyl)-1H-indole-2-carboxamide
CID 175334673
tert-butyl N-[(4R)-5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-4-methylpentyl]carbamate
CID 122549183
tert-butyl N-[(2S)-1-[[6-(4-fluorophenyl)-1H-indole-3-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
CID 142425937
tert-butyl N-[(2S)-1-[[7-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
CID 166873426
tert-butyl N-[(2S)-1-aminohexan-2-yl]carbamate;tert-butyl N-[(4S)-5-[[5-(4-fluorophenyl)-1-methylbenzimidazole-2-carbonyl]amino]-4-methylpentyl]carbamate;N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-1-methylbenzimidazole-2-carboxamide;hydrochloride
CID 159510728
N-(2,5-diaminohexyl)-6-(4-fluorophenyl)-1H-indole-2-carboxamide
CID 135324352
benzyl N-[(4R)-5-[[6-(4-fluorophenyl)-1H-benzimidazole-2-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 142426089
5-fluoro-N-(3-hydroxy-2,2,4-trimethylpentyl)-1H-indole-2-carboxamide
CID 109380589
N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide;dihydrochloride
CID 135324109
[6-(carboxyamino)-2-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexan-3-yl]carbamic acid
CID 135324977
ethyl 4-[(5-fluoro-1H-indole-2-carbonyl)amino]butanoate
CID 37254903
5-amino-N-(2-methylbutyl)-1H-indole-2-carboxamide
CID 55179457

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4R)-5-[[5-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate?
The IUPAC name of tert-butyl N-[(4R)-5-[[5-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate (CID 159505362) is tert-butyl N-[(4R)-5-[[5-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4R)-5-[[5-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate?
The canonical SMILES for tert-butyl N-[(4R)-5-[[5-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate is C[C@H](CCCNC(=O)OC(C)(C)C)CNC(=O)c1cc2cc(-c3ccc(F)cc3)ccc2[nH]1.
What is the InChIKey of tert-butyl N-[(4R)-5-[[5-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate?
The InChIKey is QQHCVJAZZHSOAC-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H32FN3O3/c1-17(6-5-13-28-25(32)33-26(2,3)4)16-29-24(31)23-15-20-14-19(9-12-22(20)30-23)18-7-10-21(27)11-8-18/h7-12,14-15,17,30H,5-6,13,16H2,1-4H3,(H,28,32)(H,29,31)/t17-/m1/s1.
What are the key properties of tert-butyl N-[(4R)-5-[[5-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate?
tert-butyl N-[(4R)-5-[[5-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate has a molecular weight of 453.56 g/mol, XLogP of 5.64, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4R)-5-[[5-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate is sourced from PubChem (CID 159505362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).