methyl N-[(1S)-1-(benzylcarbamoylamino)-2-(1H-indol-3-yl)ethyl]carbamate

C20H22N4O3 — CID 44612848

IUPACmethyl N-[(1S)-1-(benzylcarbamoylamino)-2-(1H-indol-3-yl)ethyl]carbamate
SMILESCOC(=O)N[C@@H](Cc1c[nH]c2ccccc12)NC(=O)NCc1ccccc1
InChIInChI=1S/C20H22N4O3/c1-27-20(26)24-18(11-15-13-21-17-10-6-5-9-16(15)17)23-19(25)22-12-14-7-3-2-4-8-14/h2-10,13,18,21H,11-12H2,1H3,(H,24,26)(H2,22,23,25)/t18-/m0/s1
InChIKeyNJIYBOLRHFUNAR-SFHVURJKSA-N
MW366.42 g/mol
LogP2.89
Rot. Bonds6

About methyl N-[(1S)-1-(benzylcarbamoylamino)-2-(1H-indol-3-yl)ethyl]carbamate

methyl N-[(1S)-1-(benzylcarbamoylamino)-2-(1H-indol-3-yl)ethyl]carbamate (PubChem CID 44612848) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is methyl N-[(1S)-1-(benzylcarbamoylamino)-2-(1H-indol-3-yl)ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S)-1-(benzylcarbamoylamino)-2-(1H-indol-3-yl)ethyl]carbamate
PubChem CID44612848
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Namemethyl N-[(1S)-1-(benzylcarbamoylamino)-2-(1H-indol-3-yl)ethyl]carbamate
SMILESCOC(=O)N[C@@H](Cc1c[nH]c2ccccc12)NC(=O)NCc1ccccc1
InChIInChI=1S/C20H22N4O3/c1-27-20(26)24-18(11-15-13-21-17-10-6-5-9-16(15)17)23-19(25)22-12-14-7-3-2-4-8-14/h2-10,13,18,21H,11-12H2,1H3,(H,24,26)(H2,22,23,25)/t18-/m0/s1
InChIKeyNJIYBOLRHFUNAR-SFHVURJKSA-N
XLogP2.89
TPSA95.25 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
methyl N-[1-(1H-indol-3-yl)-3-oxobutan-2-yl]carbamate
CID 76748095
(2S)-2-(benzylcarbamoylamino)-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-methylpentanamide
CID 70001543
2-(benzylcarbamoylamino)-N-cyclopropyl-3-(1H-indol-3-yl)propanamide
CID 110625943
tert-butyl N-[1-(1H-indol-3-yl)-3-phenylpropan-2-yl]carbamate
CID 153378625
[2-(benzylcarbamoylamino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55927880
(2S)-N-[[3-(aminomethyl)phenyl]methyl]-2-(benzylcarbamoylamino)-3-(1H-indol-3-yl)propanamide
CID 101338108
[(2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propyl] acetate
CID 101193905
(2S)-2-(benzylamino)-3-(1H-indol-3-yl)propanoic acid
CID 11483261
benzyl N-[1-(1H-indol-3-yl)propan-2-yl]carbamate;formic acid
CID 171634662
(2R)-N-benzyl-3-(1H-indol-3-yl)-2-[[(E)-4-oxopent-2-en-2-yl]amino]propanamide
CID 51398273
(2S)-N-benzyl-2-(dimethylcarbamoylamino)-3-(1H-indol-3-yl)propanamide
CID 110286534

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-1-(benzylcarbamoylamino)-2-(1H-indol-3-yl)ethyl]carbamate?
The IUPAC name of methyl N-[(1S)-1-(benzylcarbamoylamino)-2-(1H-indol-3-yl)ethyl]carbamate (CID 44612848) is methyl N-[(1S)-1-(benzylcarbamoylamino)-2-(1H-indol-3-yl)ethyl]carbamate.
What is the SMILES notation for methyl N-[(1S)-1-(benzylcarbamoylamino)-2-(1H-indol-3-yl)ethyl]carbamate?
The canonical SMILES for methyl N-[(1S)-1-(benzylcarbamoylamino)-2-(1H-indol-3-yl)ethyl]carbamate is COC(=O)N[C@@H](Cc1c[nH]c2ccccc12)NC(=O)NCc1ccccc1.
What is the InChIKey of methyl N-[(1S)-1-(benzylcarbamoylamino)-2-(1H-indol-3-yl)ethyl]carbamate?
The InChIKey is NJIYBOLRHFUNAR-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-27-20(26)24-18(11-15-13-21-17-10-6-5-9-16(15)17)23-19(25)22-12-14-7-3-2-4-8-14/h2-10,13,18,21H,11-12H2,1H3,(H,24,26)(H2,22,23,25)/t18-/m0/s1.
What are the key properties of methyl N-[(1S)-1-(benzylcarbamoylamino)-2-(1H-indol-3-yl)ethyl]carbamate?
methyl N-[(1S)-1-(benzylcarbamoylamino)-2-(1H-indol-3-yl)ethyl]carbamate has a molecular weight of 366.42 g/mol, XLogP of 2.89, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S)-1-(benzylcarbamoylamino)-2-(1H-indol-3-yl)ethyl]carbamate is sourced from PubChem (CID 44612848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).