benzyl N-[3-(1H-indol-3-yl)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]carbamate

C22H25N3O4 — CID 3101232

IUPACbenzyl N-[3-(1H-indol-3-yl)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]carbamate
SMILESCOCCNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1
InChIInChI=1S/C22H25N3O4/c1-28-12-11-23-21(26)20(13-17-14-24-19-10-6-5-9-18(17)19)25-22(27)29-15-16-7-3-2-4-8-16/h2-10,14,20,24H,11-13,15H2,1H3,(H,23,26)(H,25,27)
InChIKeyBJYRINNUQDRHGN-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.77
Rot. Bonds9

About benzyl N-[3-(1H-indol-3-yl)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]carbamate

benzyl N-[3-(1H-indol-3-yl)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]carbamate (PubChem CID 3101232) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is benzyl N-[3-(1H-indol-3-yl)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(1H-indol-3-yl)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]carbamate
PubChem CID3101232
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Namebenzyl N-[3-(1H-indol-3-yl)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]carbamate
SMILESCOCCNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1
InChIInChI=1S/C22H25N3O4/c1-28-12-11-23-21(26)20(13-17-14-24-19-10-6-5-9-18(17)19)25-22(27)29-15-16-7-3-2-4-8-16/h2-10,14,20,24H,11-13,15H2,1H3,(H,23,26)(H,25,27)
InChIKeyBJYRINNUQDRHGN-UHFFFAOYSA-N
XLogP2.77
TPSA92.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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
methyl 2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 67908238
benzyl N-[(2R)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamate
CID 40987693
benzyl N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(2-phenylpropylamino)propan-2-yl]carbamate
CID 24543714
benzyl 2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 3704097
methyl (2R)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 15755276
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 14160293
ethyl 2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate
CID 10622194
methyl 3-hydroxy-2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 3257944
methyl (2S)-3-hydroxy-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 12821032
benzyl N-[(2S)-1-(butan-2-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 24638515
benzyl N-[(2S)-1-[[2-[(dimethylamino)methyl]phenyl]methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 24550315

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(1H-indol-3-yl)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[3-(1H-indol-3-yl)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]carbamate (CID 3101232) is benzyl N-[3-(1H-indol-3-yl)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[3-(1H-indol-3-yl)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[3-(1H-indol-3-yl)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]carbamate is COCCNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-(1H-indol-3-yl)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]carbamate?
The InChIKey is BJYRINNUQDRHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-28-12-11-23-21(26)20(13-17-14-24-19-10-6-5-9-18(17)19)25-22(27)29-15-16-7-3-2-4-8-16/h2-10,14,20,24H,11-13,15H2,1H3,(H,23,26)(H,25,27).
What are the key properties of benzyl N-[3-(1H-indol-3-yl)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]carbamate?
benzyl N-[3-(1H-indol-3-yl)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]carbamate has a molecular weight of 395.46 g/mol, XLogP of 2.77, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(1H-indol-3-yl)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 3101232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).