ethyl (2S)-3-(7-bromo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate

C21H21BrN2O4 — CID 16738402

IUPACethyl (2S)-3-(7-bromo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate
SMILESCCOC(=O)[C@H](Cc1c[nH]c2c(Br)cccc12)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H21BrN2O4/c1-2-27-20(25)18(24-21(26)28-13-14-7-4-3-5-8-14)11-15-12-23-19-16(15)9-6-10-17(19)22/h3-10,12,18,23H,2,11,13H2,1H3,(H,24,26)/t18-/m0/s1
InChIKeyMWXCAPYREPZNTP-SFHVURJKSA-N
MW445.31 g/mol
LogP4.33
Rot. Bonds7

About ethyl (2S)-3-(7-bromo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate

ethyl (2S)-3-(7-bromo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 16738402) has the molecular formula C21H21BrN2O4 and a molecular weight of 445.31 g/mol. Its IUPAC name is ethyl (2S)-3-(7-bromo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Nameethyl (2S)-3-(7-bromo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID16738402
Molecular FormulaC21H21BrN2O4
Molecular Weight445.31 g/mol
Exact Mass444.07
IUPAC Nameethyl (2S)-3-(7-bromo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate
SMILESCCOC(=O)[C@H](Cc1c[nH]c2c(Br)cccc12)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H21BrN2O4/c1-2-27-20(25)18(24-21(26)28-13-14-7-4-3-5-8-14)11-15-12-23-19-16(15)9-6-10-17(19)22/h3-10,12,18,23H,2,11,13H2,1H3,(H,24,26)/t18-/m0/s1
InChIKeyMWXCAPYREPZNTP-SFHVURJKSA-N
XLogP4.33
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.31
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(phenylmethoxycarbonylamino)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate
CID 135395667
(2R)-3-(7-iodo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 11510987
2-(phenylmethoxycarbonylamino)-3-(7-phenylmethoxy-1H-indol-3-yl)propanoic acid
CID 22309430
(2R)-2-(phenylmethoxycarbonylamino)-3-(7-phenylmethoxy-1H-indol-3-yl)propanoic acid
CID 94021274
methyl (2R)-2-[[(2R)-2-[[(2R)-3-(7-bromo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-(3,5-dichloro-4-methoxyphenyl)acetyl]amino]-2-(3,5-diiodo-4-methoxyphenyl)acetate
CID 11679669
diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate
CID 10871014
(2S)-2-acetamido-3-(7-bromo-1H-indol-3-yl)propanoic acid
CID 11336314
methyl (2S)-3-(3-bromo-2-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 171104092
ethyl 2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate
CID 10622194
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-[2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate
CID 67400051
ethyl (2S)-2-[[(2S)-2-[[(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 99658003

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-(7-bromo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of ethyl (2S)-3-(7-bromo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate (CID 16738402) is ethyl (2S)-3-(7-bromo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for ethyl (2S)-3-(7-bromo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for ethyl (2S)-3-(7-bromo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate is CCOC(=O)[C@H](Cc1c[nH]c2c(Br)cccc12)NC(=O)OCc1ccccc1.
What is the InChIKey of ethyl (2S)-3-(7-bromo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is MWXCAPYREPZNTP-SFHVURJKSA-N. The full InChI is InChI=1S/C21H21BrN2O4/c1-2-27-20(25)18(24-21(26)28-13-14-7-4-3-5-8-14)11-15-12-23-19-16(15)9-6-10-17(19)22/h3-10,12,18,23H,2,11,13H2,1H3,(H,24,26)/t18-/m0/s1.
What are the key properties of ethyl (2S)-3-(7-bromo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate?
ethyl (2S)-3-(7-bromo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 445.31 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-(7-bromo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 16738402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).