ethyl N-[4-[[(2-benzyl-1H-indole-3-carbonyl)amino]methyl]benzenecarboximidoyl]carbamate

C27H26N4O3 — CID 173056770

IUPACethyl N-[4-[[(2-benzyl-1H-indole-3-carbonyl)amino]methyl]benzenecarboximidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OCC)c1ccc(CNC(=O)c2c(Cc3ccccc3)[nH]c3ccccc23)cc1
InChIInChI=1S/C27H26N4O3/c1-2-34-27(33)31-25(28)20-14-12-19(13-15-20)17-29-26(32)24-21-10-6-7-11-22(21)30-23(24)16-18-8-4-3-5-9-18/h3-15,30H,2,16-17H2,1H3,(H,29,32)(H2,28,31,33)
InChIKeyBFQRHJBPQFZRTG-UHFFFAOYSA-N
MW454.53 g/mol
LogP4.76
Rot. Bonds7

About ethyl N-[4-[[(2-benzyl-1H-indole-3-carbonyl)amino]methyl]benzenecarboximidoyl]carbamate

ethyl N-[4-[[(2-benzyl-1H-indole-3-carbonyl)amino]methyl]benzenecarboximidoyl]carbamate (PubChem CID 173056770) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is ethyl N-[4-[[(2-benzyl-1H-indole-3-carbonyl)amino]methyl]benzenecarboximidoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[[(2-benzyl-1H-indole-3-carbonyl)amino]methyl]benzenecarboximidoyl]carbamate
PubChem CID173056770
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Nameethyl N-[4-[[(2-benzyl-1H-indole-3-carbonyl)amino]methyl]benzenecarboximidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OCC)c1ccc(CNC(=O)c2c(Cc3ccccc3)[nH]c3ccccc23)cc1
InChIInChI=1S/C27H26N4O3/c1-2-34-27(33)31-25(28)20-14-12-19(13-15-20)17-29-26(32)24-21-10-6-7-11-22(21)30-23(24)16-18-8-4-3-5-9-18/h3-15,30H,2,16-17H2,1H3,(H,29,32)(H2,28,31,33)
InChIKeyBFQRHJBPQFZRTG-UHFFFAOYSA-N
XLogP4.76
TPSA107.07 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl N-[4-[[(2-benzyl-1H-indole-3-carbonyl)amino]methyl]benzenecarboximidoyl]carbamate 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

ethyl N-(benzenecarboximidoyl)carbamate
CID 137321100
methyl N-[4-[[(1-benzylpyrazole-4-carbonyl)amino]methyl]benzenecarboximidoyl]carbamate
CID 149436505
benzyl N-[4-[[[(2S)-azetidine-2-carbonyl]amino]methyl]benzenecarboximidoyl]carbamate;hydrochloride
CID 156750733
ethyl N-(benzylcarbamoyl)carbamate
CID 2748727
benzene;ethyl N-benzylcarbamate
CID 67715166
2-methoxyethyl N-(benzenecarboximidoyl)carbamate
CID 173285751
ethyl 2-amino-3-(2-benzyl-1H-indol-3-yl)propanoate
CID 134906934
methyl (3R,5S)-5-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylate;hydrochloride
CID 156751070
benzyl N-[4-[[[2-[1-(benzenesulfonamido)-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate
CID 140513391
2-(benzylamino)-2-(2-benzyl-1H-indol-3-yl)acetic acid
CID 57263859
2-methylpropyl N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzenecarboximidoyl]carbamate
CID 153286766
2-[[4-(N-ethoxycarbonylcarbamimidoyl)benzoyl]amino]-3-oxo-2-phenoxypentanoic acid
CID 173314758

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[[(2-benzyl-1H-indole-3-carbonyl)amino]methyl]benzenecarboximidoyl]carbamate?
The IUPAC name of ethyl N-[4-[[(2-benzyl-1H-indole-3-carbonyl)amino]methyl]benzenecarboximidoyl]carbamate (CID 173056770) is ethyl N-[4-[[(2-benzyl-1H-indole-3-carbonyl)amino]methyl]benzenecarboximidoyl]carbamate.
What is the SMILES notation for ethyl N-[4-[[(2-benzyl-1H-indole-3-carbonyl)amino]methyl]benzenecarboximidoyl]carbamate?
The canonical SMILES for ethyl N-[4-[[(2-benzyl-1H-indole-3-carbonyl)amino]methyl]benzenecarboximidoyl]carbamate is [H]/N=C(\NC(=O)OCC)c1ccc(CNC(=O)c2c(Cc3ccccc3)[nH]c3ccccc23)cc1.
What is the InChIKey of ethyl N-[4-[[(2-benzyl-1H-indole-3-carbonyl)amino]methyl]benzenecarboximidoyl]carbamate?
The InChIKey is BFQRHJBPQFZRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-2-34-27(33)31-25(28)20-14-12-19(13-15-20)17-29-26(32)24-21-10-6-7-11-22(21)30-23(24)16-18-8-4-3-5-9-18/h3-15,30H,2,16-17H2,1H3,(H,29,32)(H2,28,31,33).
What are the key properties of ethyl N-[4-[[(2-benzyl-1H-indole-3-carbonyl)amino]methyl]benzenecarboximidoyl]carbamate?
ethyl N-[4-[[(2-benzyl-1H-indole-3-carbonyl)amino]methyl]benzenecarboximidoyl]carbamate has a molecular weight of 454.53 g/mol, XLogP of 4.76, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[[(2-benzyl-1H-indole-3-carbonyl)amino]methyl]benzenecarboximidoyl]carbamate is sourced from PubChem (CID 173056770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).