tert-butyl N-[(2S)-1-[4-[(dimethylamino)methyl]-3-fluoroanilino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

C25H31FN4O3 — CID 166330998

IUPACtert-butyl N-[(2S)-1-[4-[(dimethylamino)methyl]-3-fluoroanilino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
SMILESCN(C)Cc1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C25H31FN4O3/c1-25(2,3)33-24(32)29-22(12-17-14-27-21-9-7-6-8-19(17)21)23(31)28-18-11-10-16(15-30(4)5)20(26)13-18/h6-11,13-14,22,27H,12,15H2,1-5H3,(H,28,31)(H,29,32)/t22-/m0/s1
InChIKeyVLPHOZTWKQKURI-QFIPXVFZSA-N
MW454.55 g/mol
LogP4.44
Rot. Bonds7

About tert-butyl N-[(2S)-1-[4-[(dimethylamino)methyl]-3-fluoroanilino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[4-[(dimethylamino)methyl]-3-fluoroanilino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 166330998) has the molecular formula C25H31FN4O3 and a molecular weight of 454.55 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[4-[(dimethylamino)methyl]-3-fluoroanilino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[4-[(dimethylamino)methyl]-3-fluoroanilino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
PubChem CID166330998
Molecular FormulaC25H31FN4O3
Molecular Weight454.55 g/mol
Exact Mass454.24
IUPAC Nametert-butyl N-[(2S)-1-[4-[(dimethylamino)methyl]-3-fluoroanilino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
SMILESCN(C)Cc1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C25H31FN4O3/c1-25(2,3)33-24(32)29-22(12-17-14-27-21-9-7-6-8-19(17)21)23(31)28-18-11-10-16(15-30(4)5)20(26)13-18/h6-11,13-14,22,27H,12,15H2,1-5H3,(H,28,31)(H,29,32)/t22-/m0/s1
InChIKeyVLPHOZTWKQKURI-QFIPXVFZSA-N
XLogP4.44
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-(4-methoxyanilino)-1-oxopropan-2-yl]carbamate
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CID 126004815
tert-butyl N-[(2R)-1-hydrazinyl-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
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tert-butyl N-[(2R)-3-(1H-indol-3-yl)-1-(4-iodo-2,6-dimethylanilino)-1-oxopropan-2-yl]carbamate
CID 92905906
tert-butyl N-[(2R)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 131724766
methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
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tert-butyl N-[(2S)-1-(cyclopentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
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(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
CID 141497197
methyl 2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 6999730
2-[[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 3711766
prop-2-enyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11210113
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[4-[(dimethylamino)methyl]-3-fluoroanilino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[4-[(dimethylamino)methyl]-3-fluoroanilino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate (CID 166330998) is tert-butyl N-[(2S)-1-[4-[(dimethylamino)methyl]-3-fluoroanilino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[4-[(dimethylamino)methyl]-3-fluoroanilino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[4-[(dimethylamino)methyl]-3-fluoroanilino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate is CN(C)Cc1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)cc1F.
What is the InChIKey of tert-butyl N-[(2S)-1-[4-[(dimethylamino)methyl]-3-fluoroanilino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?
The InChIKey is VLPHOZTWKQKURI-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H31FN4O3/c1-25(2,3)33-24(32)29-22(12-17-14-27-21-9-7-6-8-19(17)21)23(31)28-18-11-10-16(15-30(4)5)20(26)13-18/h6-11,13-14,22,27H,12,15H2,1-5H3,(H,28,31)(H,29,32)/t22-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[4-[(dimethylamino)methyl]-3-fluoroanilino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[4-[(dimethylamino)methyl]-3-fluoroanilino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 454.55 g/mol, XLogP of 4.44, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[4-[(dimethylamino)methyl]-3-fluoroanilino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 166330998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).