ethyl N-[(2S)-1-anilino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

C20H21N3O3 — CID 40830371

IUPACethyl N-[(2S)-1-anilino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
SMILESCCOC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccccc1
InChIInChI=1S/C20H21N3O3/c1-2-26-20(25)23-18(19(24)22-15-8-4-3-5-9-15)12-14-13-21-17-11-7-6-10-16(14)17/h3-11,13,18,21H,2,12H2,1H3,(H,22,24)(H,23,25)/t18-/m0/s1
InChIKeyRLKWUEFMFAYLSR-SFHVURJKSA-N
MW351.41 g/mol
LogP3.46
Rot. Bonds6

About ethyl N-[(2S)-1-anilino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

ethyl N-[(2S)-1-anilino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 40830371) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is ethyl N-[(2S)-1-anilino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[(2S)-1-anilino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
PubChem CID40830371
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Nameethyl N-[(2S)-1-anilino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
SMILESCCOC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccccc1
InChIInChI=1S/C20H21N3O3/c1-2-26-20(25)23-18(19(24)22-15-8-4-3-5-9-15)12-14-13-21-17-11-7-6-10-16(14)17/h3-11,13,18,21H,2,12H2,1H3,(H,22,24)(H,23,25)/t18-/m0/s1
InChIKeyRLKWUEFMFAYLSR-SFHVURJKSA-N
XLogP3.46
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.46
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
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CID 46499919
2-acetamido-3-(1H-indol-3-yl)-N-phenylpropanamide
CID 46449928
ethyl N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate
CID 2008799
benzyl N-[(2R)-1-(4-bromoanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 2213469
N-[(2S)-1-anilino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methylbutanamide
CID 110286559
ethyl N-[(2R)-1-(5-chloro-2-methoxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 126011247
benzyl N-[(2R)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamate
CID 40987693
2-acetamido-N-(4-ethoxyphenyl)-3-(1H-indol-3-yl)propanamide
CID 51161582
benzyl N-[1-(3-fluoroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 42910074
ethyl 2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate
CID 10622194
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

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(2S)-1-anilino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of ethyl N-[(2S)-1-anilino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate (CID 40830371) is ethyl N-[(2S)-1-anilino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[(2S)-1-anilino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for ethyl N-[(2S)-1-anilino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate is CCOC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccccc1.
What is the InChIKey of ethyl N-[(2S)-1-anilino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?
The InChIKey is RLKWUEFMFAYLSR-SFHVURJKSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-2-26-20(25)23-18(19(24)22-15-8-4-3-5-9-15)12-14-13-21-17-11-7-6-10-16(14)17/h3-11,13,18,21H,2,12H2,1H3,(H,22,24)(H,23,25)/t18-/m0/s1.
What are the key properties of ethyl N-[(2S)-1-anilino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?
ethyl N-[(2S)-1-anilino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 351.41 g/mol, XLogP of 3.46, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(2S)-1-anilino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 40830371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).