ethyl N-[(2R)-1-(5-chloro-2-methoxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

C21H22ClN3O4 — CID 126011247

IUPACethyl N-[(2R)-1-(5-chloro-2-methoxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
SMILESCCOC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cc(Cl)ccc1OC
InChIInChI=1S/C21H22ClN3O4/c1-3-29-21(27)25-18(10-13-12-23-16-7-5-4-6-15(13)16)20(26)24-17-11-14(22)8-9-19(17)28-2/h4-9,11-12,18,23H,3,10H2,1-2H3,(H,24,26)(H,25,27)/t18-/m1/s1
InChIKeyXVVYSUQTMJPUTH-GOSISDBHSA-N
MW415.88 g/mol
LogP4.13
Rot. Bonds7

About ethyl N-[(2R)-1-(5-chloro-2-methoxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

ethyl N-[(2R)-1-(5-chloro-2-methoxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 126011247) has the molecular formula C21H22ClN3O4 and a molecular weight of 415.88 g/mol. Its IUPAC name is ethyl N-[(2R)-1-(5-chloro-2-methoxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[(2R)-1-(5-chloro-2-methoxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
PubChem CID126011247
Molecular FormulaC21H22ClN3O4
Molecular Weight415.88 g/mol
Exact Mass415.13
IUPAC Nameethyl N-[(2R)-1-(5-chloro-2-methoxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
SMILESCCOC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cc(Cl)ccc1OC
InChIInChI=1S/C21H22ClN3O4/c1-3-29-21(27)25-18(10-13-12-23-16-7-5-4-6-15(13)16)20(26)24-17-11-14(22)8-9-19(17)28-2/h4-9,11-12,18,23H,3,10H2,1-2H3,(H,24,26)(H,25,27)/t18-/m1/s1
InChIKeyXVVYSUQTMJPUTH-GOSISDBHSA-N
XLogP4.13
TPSA92.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze ethyl N-[(2R)-1-(5-chloro-2-methoxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

ethyl N-[(2R)-1-(2-chloroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 46499919
2-methylpropyl N-[(2S)-1-(2,5-dimethoxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 126003600
ethyl N-[(2S)-1-anilino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 40830371
phenyl N-[(2S)-1-(5-chloro-2-methylanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 126005197
phenyl N-[(2S)-3-(1H-indol-3-yl)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl]carbamate
CID 126005434
phenyl N-[3-(1H-indol-3-yl)-1-(2-methoxyanilino)-1-oxopropan-2-yl]carbamate
CID 2876163
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
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 40819780
2,4,4-trimethylpentan-2-yl 2-(ethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate
CID 129191810
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 7492929
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
methyl 2-[(2,5-dichlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 75130384

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(2R)-1-(5-chloro-2-methoxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of ethyl N-[(2R)-1-(5-chloro-2-methoxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate (CID 126011247) is ethyl N-[(2R)-1-(5-chloro-2-methoxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[(2R)-1-(5-chloro-2-methoxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for ethyl N-[(2R)-1-(5-chloro-2-methoxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate is CCOC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cc(Cl)ccc1OC.
What is the InChIKey of ethyl N-[(2R)-1-(5-chloro-2-methoxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?
The InChIKey is XVVYSUQTMJPUTH-GOSISDBHSA-N. The full InChI is InChI=1S/C21H22ClN3O4/c1-3-29-21(27)25-18(10-13-12-23-16-7-5-4-6-15(13)16)20(26)24-17-11-14(22)8-9-19(17)28-2/h4-9,11-12,18,23H,3,10H2,1-2H3,(H,24,26)(H,25,27)/t18-/m1/s1.
What are the key properties of ethyl N-[(2R)-1-(5-chloro-2-methoxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?
ethyl N-[(2R)-1-(5-chloro-2-methoxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 415.88 g/mol, XLogP of 4.13, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(2R)-1-(5-chloro-2-methoxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 126011247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).