tert-butyl N-[(2S)-1-(3-bromo-4-chloroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

C22H23BrClN3O3 — CID 126004815

IUPACtert-butyl N-[(2S)-1-(3-bromo-4-chloroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(Cl)c(Br)c1
InChIInChI=1S/C22H23BrClN3O3/c1-22(2,3)30-21(29)27-19(10-13-12-25-18-7-5-4-6-15(13)18)20(28)26-14-8-9-17(24)16(23)11-14/h4-9,11-12,19,25H,10H2,1-3H3,(H,26,28)(H,27,29)/t19-/m0/s1
InChIKeyKRAUCEKMSPTQTB-IBGZPJMESA-N
MW492.80 g/mol
LogP5.66
Rot. Bonds5

About tert-butyl N-[(2S)-1-(3-bromo-4-chloroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-(3-bromo-4-chloroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 126004815) has the molecular formula C22H23BrClN3O3 and a molecular weight of 492.80 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(3-bromo-4-chloroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(3-bromo-4-chloroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
PubChem CID126004815
Molecular FormulaC22H23BrClN3O3
Molecular Weight492.80 g/mol
Exact Mass491.06
IUPAC Nametert-butyl N-[(2S)-1-(3-bromo-4-chloroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(Cl)c(Br)c1
InChIInChI=1S/C22H23BrClN3O3/c1-22(2,3)30-21(29)27-19(10-13-12-25-18-7-5-4-6-15(13)18)20(28)26-14-8-9-17(24)16(23)11-14/h4-9,11-12,19,25H,10H2,1-3H3,(H,26,28)(H,27,29)/t19-/m0/s1
InChIKeyKRAUCEKMSPTQTB-IBGZPJMESA-N
XLogP5.66
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.80
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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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tert-butyl N-[(2S)-1-[4-[(dimethylamino)methyl]-3-fluoroanilino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 166330998
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
CID 15755404
(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
CID 141497197
(2,3,4,5,6-pentachlorophenyl) (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 14991683
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
tert-butyl N-[(2S)-1-[(2E)-2-[(3-chlorophenyl)methylidene]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 24963029
tert-butyl N-[(2R)-3-(1H-indol-3-yl)-1-(naphthalene-1-carbonylamino)-1-oxopropan-2-yl]carbamate
CID 68870188

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(3-bromo-4-chloroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(3-bromo-4-chloroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate (CID 126004815) is tert-butyl N-[(2S)-1-(3-bromo-4-chloroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(3-bromo-4-chloroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(3-bromo-4-chloroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(Cl)c(Br)c1.
What is the InChIKey of tert-butyl N-[(2S)-1-(3-bromo-4-chloroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?
The InChIKey is KRAUCEKMSPTQTB-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23BrClN3O3/c1-22(2,3)30-21(29)27-19(10-13-12-25-18-7-5-4-6-15(13)18)20(28)26-14-8-9-17(24)16(23)11-14/h4-9,11-12,19,25H,10H2,1-3H3,(H,26,28)(H,27,29)/t19-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(3-bromo-4-chloroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(3-bromo-4-chloroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 492.80 g/mol, XLogP of 5.66, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(3-bromo-4-chloroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 126004815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).