methyl (2R,3R)-3-(1-butyl-5-chloro-2-methylindol-3-yl)-2-(phenylmethoxycarbonylamino)butanoate

C26H31ClN2O4 — CID 14152071

IUPACmethyl (2R,3R)-3-(1-butyl-5-chloro-2-methylindol-3-yl)-2-(phenylmethoxycarbonylamino)butanoate
SMILESCCCCn1c(C)c([C@@H](C)[C@@H](NC(=O)OCc2ccccc2)C(=O)OC)c2cc(Cl)ccc21
InChIInChI=1S/C26H31ClN2O4/c1-5-6-14-29-18(3)23(21-15-20(27)12-13-22(21)29)17(2)24(25(30)32-4)28-26(31)33-16-19-10-8-7-9-11-19/h7-13,15,17,24H,5-6,14,16H2,1-4H3,(H,28,31)/t17-,24-/m1/s1
InChIKeyJKAZWVFAHNBFJZ-MZNJEOGPSA-N
MW471.00 g/mol
LogP5.97
Rot. Bonds9

About methyl (2R,3R)-3-(1-butyl-5-chloro-2-methylindol-3-yl)-2-(phenylmethoxycarbonylamino)butanoate

methyl (2R,3R)-3-(1-butyl-5-chloro-2-methylindol-3-yl)-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 14152071) has the molecular formula C26H31ClN2O4 and a molecular weight of 471.00 g/mol. Its IUPAC name is methyl (2R,3R)-3-(1-butyl-5-chloro-2-methylindol-3-yl)-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-3-(1-butyl-5-chloro-2-methylindol-3-yl)-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID14152071
Molecular FormulaC26H31ClN2O4
Molecular Weight471.00 g/mol
Exact Mass470.20
IUPAC Namemethyl (2R,3R)-3-(1-butyl-5-chloro-2-methylindol-3-yl)-2-(phenylmethoxycarbonylamino)butanoate
SMILESCCCCn1c(C)c([C@@H](C)[C@@H](NC(=O)OCc2ccccc2)C(=O)OC)c2cc(Cl)ccc21
InChIInChI=1S/C26H31ClN2O4/c1-5-6-14-29-18(3)23(21-15-20(27)12-13-22(21)29)17(2)24(25(30)32-4)28-26(31)33-16-19-10-8-7-9-11-19/h7-13,15,17,24H,5-6,14,16H2,1-4H3,(H,28,31)/t17-,24-/m1/s1
InChIKeyJKAZWVFAHNBFJZ-MZNJEOGPSA-N
XLogP5.97
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.00
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze methyl (2R,3R)-3-(1-butyl-5-chloro-2-methylindol-3-yl)-2-(phenylmethoxycarbonylamino)butanoate 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

methyl (2R,3R)-3-(1,2-dimethylindol-3-yl)-2-(phenylmethoxycarbonylamino)butanoate
CID 14152083
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
methyl 4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 77177528
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
benzyl N-[(2S)-1-(5-chloro-2-methoxyanilino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 126005930
3-(1,5-dimethylindol-3-yl)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 14559463
benzyl N-[(2S,3S)-1-(4-chloro-2-fluoroanilino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 7611337
methyl (2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 100937559
ethyl (2S)-3,3-difluoro-2-(phenylmethoxycarbonylamino)propanoate
CID 101131913
benzyl N-[1-(2-amino-4-chloroanilino)-1-oxopropan-2-yl]carbamate
CID 59848583
methyl (2S,3S)-3-[4-(4-chlorophenyl)triazol-1-yl]-2-(phenylmethoxycarbonylamino)butanoate
CID 102137469
(2R)-2-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]hexanoic acid
CID 90326409

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-3-(1-butyl-5-chloro-2-methylindol-3-yl)-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of methyl (2R,3R)-3-(1-butyl-5-chloro-2-methylindol-3-yl)-2-(phenylmethoxycarbonylamino)butanoate (CID 14152071) is methyl (2R,3R)-3-(1-butyl-5-chloro-2-methylindol-3-yl)-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for methyl (2R,3R)-3-(1-butyl-5-chloro-2-methylindol-3-yl)-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for methyl (2R,3R)-3-(1-butyl-5-chloro-2-methylindol-3-yl)-2-(phenylmethoxycarbonylamino)butanoate is CCCCn1c(C)c([C@@H](C)[C@@H](NC(=O)OCc2ccccc2)C(=O)OC)c2cc(Cl)ccc21.
What is the InChIKey of methyl (2R,3R)-3-(1-butyl-5-chloro-2-methylindol-3-yl)-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is JKAZWVFAHNBFJZ-MZNJEOGPSA-N. The full InChI is InChI=1S/C26H31ClN2O4/c1-5-6-14-29-18(3)23(21-15-20(27)12-13-22(21)29)17(2)24(25(30)32-4)28-26(31)33-16-19-10-8-7-9-11-19/h7-13,15,17,24H,5-6,14,16H2,1-4H3,(H,28,31)/t17-,24-/m1/s1.
What are the key properties of methyl (2R,3R)-3-(1-butyl-5-chloro-2-methylindol-3-yl)-2-(phenylmethoxycarbonylamino)butanoate?
methyl (2R,3R)-3-(1-butyl-5-chloro-2-methylindol-3-yl)-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 471.00 g/mol, XLogP of 5.97, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-3-(1-butyl-5-chloro-2-methylindol-3-yl)-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 14152071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).