benzyl N-[3-(1H-indol-3-yl)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]carbamate

C26H22F3N3O4 — CID 5172770

IUPACbenzyl N-[3-(1H-indol-3-yl)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]carbamate
SMILESO=C(NC(Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(OC(F)(F)F)cc1)OCc1ccccc1
InChIInChI=1S/C26H22F3N3O4/c27-26(28,29)36-20-12-10-19(11-13-20)31-24(33)23(14-18-15-30-22-9-5-4-8-21(18)22)32-25(34)35-16-17-6-2-1-3-7-17/h1-13,15,23,30H,14,16H2,(H,31,33)(H,32,34)
InChIKeyZQJQTPVXWKJZQB-UHFFFAOYSA-N
MW497.47 g/mol
LogP5.54
Rot. Bonds8

About benzyl N-[3-(1H-indol-3-yl)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]carbamate

benzyl N-[3-(1H-indol-3-yl)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]carbamate (PubChem CID 5172770) has the molecular formula C26H22F3N3O4 and a molecular weight of 497.47 g/mol. Its IUPAC name is benzyl N-[3-(1H-indol-3-yl)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(1H-indol-3-yl)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]carbamate
PubChem CID5172770
Molecular FormulaC26H22F3N3O4
Molecular Weight497.47 g/mol
Exact Mass497.16
IUPAC Namebenzyl N-[3-(1H-indol-3-yl)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]carbamate
SMILESO=C(NC(Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(OC(F)(F)F)cc1)OCc1ccccc1
InChIInChI=1S/C26H22F3N3O4/c27-26(28,29)36-20-12-10-19(11-13-20)31-24(33)23(14-18-15-30-22-9-5-4-8-21(18)22)32-25(34)35-16-17-6-2-1-3-7-17/h1-13,15,23,30H,14,16H2,(H,31,33)(H,32,34)
InChIKeyZQJQTPVXWKJZQB-UHFFFAOYSA-N
XLogP5.54
TPSA92.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.47
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[(2S)-3-(1H-indol-3-yl)-1-(4-methylanilino)-1-oxopropan-2-yl]carbamate
CID 2213502
benzyl N-[(2R)-1-(4-bromoanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 2213469
benzyl N-[1-(3-fluoroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 42910074
benzyl N-[(2R)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamate
CID 40987693
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 14160293
benzyl N-[3-(1H-indol-3-yl)-1-[2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate
CID 67400051
ethyl N-[(2S)-1-anilino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 40830371
(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 6923352
benzyl N-[(2S)-1-(butan-2-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 24638515
benzyl N-[(2S)-1-(cyclopropylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 7997575
benzyl 2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 3704097
benzyl N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 21074410

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(1H-indol-3-yl)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]carbamate?
The IUPAC name of benzyl N-[3-(1H-indol-3-yl)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]carbamate (CID 5172770) is benzyl N-[3-(1H-indol-3-yl)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[3-(1H-indol-3-yl)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]carbamate?
The canonical SMILES for benzyl N-[3-(1H-indol-3-yl)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]carbamate is O=C(NC(Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(OC(F)(F)F)cc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-(1H-indol-3-yl)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]carbamate?
The InChIKey is ZQJQTPVXWKJZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O4/c27-26(28,29)36-20-12-10-19(11-13-20)31-24(33)23(14-18-15-30-22-9-5-4-8-21(18)22)32-25(34)35-16-17-6-2-1-3-7-17/h1-13,15,23,30H,14,16H2,(H,31,33)(H,32,34).
What are the key properties of benzyl N-[3-(1H-indol-3-yl)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]carbamate?
benzyl N-[3-(1H-indol-3-yl)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]carbamate has a molecular weight of 497.47 g/mol, XLogP of 5.54, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(1H-indol-3-yl)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]carbamate is sourced from PubChem (CID 5172770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).