benzyl N-[1-(3-fluoroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

C25H22FN3O3 — CID 42910074

IUPACbenzyl N-[1-(3-fluoroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
SMILESO=C(NC(Cc1c[nH]c2ccccc12)C(=O)Nc1cccc(F)c1)OCc1ccccc1
InChIInChI=1S/C25H22FN3O3/c26-19-9-6-10-20(14-19)28-24(30)23(13-18-15-27-22-12-5-4-11-21(18)22)29-25(31)32-16-17-7-2-1-3-8-17/h1-12,14-15,23,27H,13,16H2,(H,28,30)(H,29,31)
InChIKeyUTXACMHSEUGEFY-UHFFFAOYSA-N
MW431.47 g/mol
LogP4.78
Rot. Bonds7

About benzyl N-[1-(3-fluoroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

benzyl N-[1-(3-fluoroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 42910074) has the molecular formula C25H22FN3O3 and a molecular weight of 431.47 g/mol. Its IUPAC name is benzyl N-[1-(3-fluoroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-(3-fluoroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
PubChem CID42910074
Molecular FormulaC25H22FN3O3
Molecular Weight431.47 g/mol
Exact Mass431.16
IUPAC Namebenzyl N-[1-(3-fluoroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
SMILESO=C(NC(Cc1c[nH]c2ccccc12)C(=O)Nc1cccc(F)c1)OCc1ccccc1
InChIInChI=1S/C25H22FN3O3/c26-19-9-6-10-20(14-19)28-24(30)23(13-18-15-27-22-12-5-4-11-21(18)22)29-25(31)32-16-17-7-2-1-3-8-17/h1-12,14-15,23,27H,13,16H2,(H,28,30)(H,29,31)
InChIKeyUTXACMHSEUGEFY-UHFFFAOYSA-N
XLogP4.78
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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-[(2R)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamate
CID 40987693
benzyl N-[3-(1H-indol-3-yl)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]carbamate
CID 5172770
benzyl N-[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 24546888
(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
3-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309421
(2S)-3-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 94021235
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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(3-fluoroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-(3-fluoroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate (CID 42910074) is benzyl N-[1-(3-fluoroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-(3-fluoroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-(3-fluoroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate is O=C(NC(Cc1c[nH]c2ccccc12)C(=O)Nc1cccc(F)c1)OCc1ccccc1.
What is the InChIKey of benzyl N-[1-(3-fluoroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?
The InChIKey is UTXACMHSEUGEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O3/c26-19-9-6-10-20(14-19)28-24(30)23(13-18-15-27-22-12-5-4-11-21(18)22)29-25(31)32-16-17-7-2-1-3-8-17/h1-12,14-15,23,27H,13,16H2,(H,28,30)(H,29,31).
What are the key properties of benzyl N-[1-(3-fluoroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?
benzyl N-[1-(3-fluoroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 431.47 g/mol, XLogP of 4.78, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(3-fluoroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 42910074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).