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

C26H25N3O3 — CID 2213502

IUPACbenzyl N-[(2S)-3-(1H-indol-3-yl)-1-(4-methylanilino)-1-oxopropan-2-yl]carbamate
SMILESCc1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C26H25N3O3/c1-18-11-13-21(14-12-18)28-25(30)24(15-20-16-27-23-10-6-5-9-22(20)23)29-26(31)32-17-19-7-3-2-4-8-19/h2-14,16,24,27H,15,17H2,1H3,(H,28,30)(H,29,31)/t24-/m0/s1
InChIKeyFKBYSQDBMUWMRL-DEOSSOPVSA-N
MW427.50 g/mol
LogP4.95
Rot. Bonds7

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

benzyl N-[(2S)-3-(1H-indol-3-yl)-1-(4-methylanilino)-1-oxopropan-2-yl]carbamate (PubChem CID 2213502) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is benzyl N-[(2S)-3-(1H-indol-3-yl)-1-(4-methylanilino)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-3-(1H-indol-3-yl)-1-(4-methylanilino)-1-oxopropan-2-yl]carbamate
PubChem CID2213502
Molecular FormulaC26H25N3O3
Molecular Weight427.50 g/mol
Exact Mass427.19
IUPAC Namebenzyl N-[(2S)-3-(1H-indol-3-yl)-1-(4-methylanilino)-1-oxopropan-2-yl]carbamate
SMILESCc1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C26H25N3O3/c1-18-11-13-21(14-12-18)28-25(30)24(15-20-16-27-23-10-6-5-9-22(20)23)29-26(31)32-17-19-7-3-2-4-8-19/h2-14,16,24,27H,15,17H2,1H3,(H,28,30)(H,29,31)/t24-/m0/s1
InChIKeyFKBYSQDBMUWMRL-DEOSSOPVSA-N
XLogP4.95
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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-[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
benzyl N-[1-(3-fluoroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 42910074
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 14160293
benzyl N-[(2S)-1-(butan-2-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 24638515
benzyl 2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 3704097
methyl (2R)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 15755276
methyl 2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 67908238
ethyl 2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate
CID 10622194

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-3-(1H-indol-3-yl)-1-(4-methylanilino)-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-3-(1H-indol-3-yl)-1-(4-methylanilino)-1-oxopropan-2-yl]carbamate (CID 2213502) is benzyl N-[(2S)-3-(1H-indol-3-yl)-1-(4-methylanilino)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-3-(1H-indol-3-yl)-1-(4-methylanilino)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-3-(1H-indol-3-yl)-1-(4-methylanilino)-1-oxopropan-2-yl]carbamate is Cc1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-[(2S)-3-(1H-indol-3-yl)-1-(4-methylanilino)-1-oxopropan-2-yl]carbamate?
The InChIKey is FKBYSQDBMUWMRL-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H25N3O3/c1-18-11-13-21(14-12-18)28-25(30)24(15-20-16-27-23-10-6-5-9-22(20)23)29-26(31)32-17-19-7-3-2-4-8-19/h2-14,16,24,27H,15,17H2,1H3,(H,28,30)(H,29,31)/t24-/m0/s1.
What are the key properties of benzyl N-[(2S)-3-(1H-indol-3-yl)-1-(4-methylanilino)-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-3-(1H-indol-3-yl)-1-(4-methylanilino)-1-oxopropan-2-yl]carbamate has a molecular weight of 427.50 g/mol, XLogP of 4.95, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-3-(1H-indol-3-yl)-1-(4-methylanilino)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 2213502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).