benzyl N-[(2R)-1-(4-bromoanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

C25H22BrN3O3 — CID 2213469

IUPACbenzyl N-[(2R)-1-(4-bromoanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
SMILESO=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(Br)cc1)OCc1ccccc1
InChIInChI=1S/C25H22BrN3O3/c26-19-10-12-20(13-11-19)28-24(30)23(14-18-15-27-22-9-5-4-8-21(18)22)29-25(31)32-16-17-6-2-1-3-7-17/h1-13,15,23,27H,14,16H2,(H,28,30)(H,29,31)/t23-/m1/s1
InChIKeyPODWVIXNCKDPAZ-HSZRJFAPSA-N
MW492.37 g/mol
LogP5.41
Rot. Bonds7

About benzyl N-[(2R)-1-(4-bromoanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

benzyl N-[(2R)-1-(4-bromoanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 2213469) has the molecular formula C25H22BrN3O3 and a molecular weight of 492.37 g/mol. Its IUPAC name is benzyl N-[(2R)-1-(4-bromoanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-1-(4-bromoanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
PubChem CID2213469
Molecular FormulaC25H22BrN3O3
Molecular Weight492.37 g/mol
Exact Mass491.08
IUPAC Namebenzyl N-[(2R)-1-(4-bromoanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
SMILESO=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(Br)cc1)OCc1ccccc1
InChIInChI=1S/C25H22BrN3O3/c26-19-10-12-20(13-11-19)28-24(30)23(14-18-15-27-22-9-5-4-8-21(18)22)29-25(31)32-16-17-6-2-1-3-7-17/h1-13,15,23,27H,14,16H2,(H,28,30)(H,29,31)/t23-/m1/s1
InChIKeyPODWVIXNCKDPAZ-HSZRJFAPSA-N
XLogP5.41
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.37
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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benzyl N-[(2R)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamate
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benzyl N-[1-(3-fluoroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
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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
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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
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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-[(2R)-1-(4-bromoanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2R)-1-(4-bromoanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate (CID 2213469) is benzyl N-[(2R)-1-(4-bromoanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R)-1-(4-bromoanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R)-1-(4-bromoanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate is O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(Br)cc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2R)-1-(4-bromoanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?
The InChIKey is PODWVIXNCKDPAZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H22BrN3O3/c26-19-10-12-20(13-11-19)28-24(30)23(14-18-15-27-22-9-5-4-8-21(18)22)29-25(31)32-16-17-6-2-1-3-7-17/h1-13,15,23,27H,14,16H2,(H,28,30)(H,29,31)/t23-/m1/s1.
What are the key properties of benzyl N-[(2R)-1-(4-bromoanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?
benzyl N-[(2R)-1-(4-bromoanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 492.37 g/mol, XLogP of 5.41, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-1-(4-bromoanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 2213469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).