2-methylpropyl N-[(2S)-1-(2,5-dimethoxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

C24H29N3O5 — CID 126003600

IUPAC2-methylpropyl N-[(2S)-1-(2,5-dimethoxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
SMILESCOc1ccc(OC)c(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OCC(C)C)c1
InChIInChI=1S/C24H29N3O5/c1-15(2)14-32-24(29)27-21(11-16-13-25-19-8-6-5-7-18(16)19)23(28)26-20-12-17(30-3)9-10-22(20)31-4/h5-10,12-13,15,21,25H,11,14H2,1-4H3,(H,26,28)(H,27,29)/t21-/m0/s1
InChIKeyCHPHHYXLHONKAV-NRFANRHFSA-N
MW439.51 g/mol
LogP4.12
Rot. Bonds9

About 2-methylpropyl N-[(2S)-1-(2,5-dimethoxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

2-methylpropyl N-[(2S)-1-(2,5-dimethoxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 126003600) has the molecular formula C24H29N3O5 and a molecular weight of 439.51 g/mol. Its IUPAC name is 2-methylpropyl N-[(2S)-1-(2,5-dimethoxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[(2S)-1-(2,5-dimethoxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
PubChem CID126003600
Molecular FormulaC24H29N3O5
Molecular Weight439.51 g/mol
Exact Mass439.21
IUPAC Name2-methylpropyl N-[(2S)-1-(2,5-dimethoxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
SMILESCOc1ccc(OC)c(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OCC(C)C)c1
InChIInChI=1S/C24H29N3O5/c1-15(2)14-32-24(29)27-21(11-16-13-25-19-8-6-5-7-18(16)19)23(28)26-20-12-17(30-3)9-10-22(20)31-4/h5-10,12-13,15,21,25H,11,14H2,1-4H3,(H,26,28)(H,27,29)/t21-/m0/s1
InChIKeyCHPHHYXLHONKAV-NRFANRHFSA-N
XLogP4.12
TPSA101.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-methylpropyl N-[(2S)-1-(2,5-dimethoxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

ethyl N-[(2R)-1-(5-chloro-2-methoxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 126011247
phenyl N-[(2S)-3-(1H-indol-3-yl)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl]carbamate
CID 126005434
2-methylpropyl N-[(2S)-1-[[(2R)-butan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 40575884
phenyl N-[3-(1H-indol-3-yl)-1-(2-methoxyanilino)-1-oxopropan-2-yl]carbamate
CID 2876163
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 4858411
tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-(4-methoxyanilino)-1-oxopropan-2-yl]carbamate
CID 7437847
ethyl N-[(2R)-1-(2-chloroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 46499919
ethyl N-[(2S)-1-anilino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 40830371
2-methylpropyl N-[1-[(2E)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 135464710
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
N-[(2S)-1-hydrazinyl-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methoxybenzamide
CID 7596511
methyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoate
CID 40592960

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[(2S)-1-(2,5-dimethoxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of 2-methylpropyl N-[(2S)-1-(2,5-dimethoxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate (CID 126003600) is 2-methylpropyl N-[(2S)-1-(2,5-dimethoxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[(2S)-1-(2,5-dimethoxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for 2-methylpropyl N-[(2S)-1-(2,5-dimethoxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate is COc1ccc(OC)c(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OCC(C)C)c1.
What is the InChIKey of 2-methylpropyl N-[(2S)-1-(2,5-dimethoxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?
The InChIKey is CHPHHYXLHONKAV-NRFANRHFSA-N. The full InChI is InChI=1S/C24H29N3O5/c1-15(2)14-32-24(29)27-21(11-16-13-25-19-8-6-5-7-18(16)19)23(28)26-20-12-17(30-3)9-10-22(20)31-4/h5-10,12-13,15,21,25H,11,14H2,1-4H3,(H,26,28)(H,27,29)/t21-/m0/s1.
What are the key properties of 2-methylpropyl N-[(2S)-1-(2,5-dimethoxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?
2-methylpropyl N-[(2S)-1-(2,5-dimethoxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 439.51 g/mol, XLogP of 4.12, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[(2S)-1-(2,5-dimethoxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 126003600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).