(2R)-2-(6-bromo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)acetic acid

C18H15BrN2O4 — CID 101100300

IUPAC(2R)-2-(6-bromo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)acetic acid
SMILESO=C(N[C@@H](C(=O)O)c1c[nH]c2cc(Br)ccc12)OCc1ccccc1
InChIInChI=1S/C18H15BrN2O4/c19-12-6-7-13-14(9-20-15(13)8-12)16(17(22)23)21-18(24)25-10-11-4-2-1-3-5-11/h1-9,16,20H,10H2,(H,21,24)(H,22,23)/t16-/m1/s1
InChIKeyGEVRZFQXGCNYLU-MRXNPFEDSA-N
MW403.23 g/mol
LogP3.98
Rot. Bonds5

About (2R)-2-(6-bromo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)acetic acid

(2R)-2-(6-bromo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)acetic acid (PubChem CID 101100300) has the molecular formula C18H15BrN2O4 and a molecular weight of 403.23 g/mol. Its IUPAC name is (2R)-2-(6-bromo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)acetic acid.

Molecular Properties

Compound Name(2R)-2-(6-bromo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)acetic acid
PubChem CID101100300
Molecular FormulaC18H15BrN2O4
Molecular Weight403.23 g/mol
Exact Mass402.02
IUPAC Name(2R)-2-(6-bromo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)acetic acid
SMILESO=C(N[C@@H](C(=O)O)c1c[nH]c2cc(Br)ccc12)OCc1ccccc1
InChIInChI=1S/C18H15BrN2O4/c19-12-6-7-13-14(9-20-15(13)8-12)16(17(22)23)21-18(24)25-10-11-4-2-1-3-5-11/h1-9,16,20H,10H2,(H,21,24)(H,22,23)/t16-/m1/s1
InChIKeyGEVRZFQXGCNYLU-MRXNPFEDSA-N
XLogP3.98
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.23
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2R)-2-(6-bromo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[(6-fluoro-1H-indol-3-yl)-phenylmethyl]carbamate
CID 71746186
(3R)-3-(1H-indol-3-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 34177615
(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetic acid
CID 819214
benzyl N-[1-(1H-indol-3-yl)-3-methylbutyl]carbamate
CID 71746013
2-(4,5-dibromothiophen-2-yl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 102841122
3-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309421
(2S)-3-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 94021235
4-amino-3-(6-bromo-1H-indol-3-yl)butanoic acid
CID 165476099
benzyl N-[1-(1H-indol-3-yl)pentyl]carbamate
CID 71745840
(2R)-3-(5-hydroxy-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 54530999
2-(2,3-difluorophenyl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 103663648
2-(3,5-dichlorophenyl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 22309293

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(6-bromo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)acetic acid?
The IUPAC name of (2R)-2-(6-bromo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)acetic acid (CID 101100300) is (2R)-2-(6-bromo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)acetic acid.
What is the SMILES notation for (2R)-2-(6-bromo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)acetic acid?
The canonical SMILES for (2R)-2-(6-bromo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)acetic acid is O=C(N[C@@H](C(=O)O)c1c[nH]c2cc(Br)ccc12)OCc1ccccc1.
What is the InChIKey of (2R)-2-(6-bromo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)acetic acid?
The InChIKey is GEVRZFQXGCNYLU-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H15BrN2O4/c19-12-6-7-13-14(9-20-15(13)8-12)16(17(22)23)21-18(24)25-10-11-4-2-1-3-5-11/h1-9,16,20H,10H2,(H,21,24)(H,22,23)/t16-/m1/s1.
What are the key properties of (2R)-2-(6-bromo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)acetic acid?
(2R)-2-(6-bromo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)acetic acid has a molecular weight of 403.23 g/mol, XLogP of 3.98, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(6-bromo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)acetic acid is sourced from PubChem (CID 101100300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).