methyl N-[4-[[(2,3-dimethyl-1H-indole-5-carbonyl)amino]methyl]phenyl]carbamate

C20H21N3O3 — CID 60517718

IUPACmethyl N-[4-[[(2,3-dimethyl-1H-indole-5-carbonyl)amino]methyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(CNC(=O)c2ccc3[nH]c(C)c(C)c3c2)cc1
InChIInChI=1S/C20H21N3O3/c1-12-13(2)22-18-9-6-15(10-17(12)18)19(24)21-11-14-4-7-16(8-5-14)23-20(25)26-3/h4-10,22H,11H2,1-3H3,(H,21,24)(H,23,25)
InChIKeyXOJXZVOPTANITO-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.89
Rot. Bonds4

About methyl N-[4-[[(2,3-dimethyl-1H-indole-5-carbonyl)amino]methyl]phenyl]carbamate

methyl N-[4-[[(2,3-dimethyl-1H-indole-5-carbonyl)amino]methyl]phenyl]carbamate (PubChem CID 60517718) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is methyl N-[4-[[(2,3-dimethyl-1H-indole-5-carbonyl)amino]methyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[[(2,3-dimethyl-1H-indole-5-carbonyl)amino]methyl]phenyl]carbamate
PubChem CID60517718
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Namemethyl N-[4-[[(2,3-dimethyl-1H-indole-5-carbonyl)amino]methyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(CNC(=O)c2ccc3[nH]c(C)c(C)c3c2)cc1
InChIInChI=1S/C20H21N3O3/c1-12-13(2)22-18-9-6-15(10-17(12)18)19(24)21-11-14-4-7-16(8-5-14)23-20(25)26-3/h4-10,22H,11H2,1-3H3,(H,21,24)(H,23,25)
InChIKeyXOJXZVOPTANITO-UHFFFAOYSA-N
XLogP3.89
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2,3-dimethyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1H-indole-5-carboxamide
CID 26447126
methyl N-[4-[[[4-(dimethylamino)benzoyl]amino]methyl]phenyl]carbamate
CID 60517999
methyl N-[4-(benzylcarbamoyl)phenyl]carbamate
CID 803106
2,3-dimethyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-1H-indole-5-carboxamide
CID 103775042
propan-2-yl 4-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]benzoate
CID 18288127
N-(2-amino-2-methylpropyl)-2,3-dimethyl-1H-indole-5-carboxamide
CID 115303315
N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-(dimethylsulfamoyl)-4-methoxybenzamide
CID 48542375
2,3-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-indole-5-carboxamide
CID 60778936
2,3-dimethyl-N-(pyridin-2-ylmethyl)-1H-indole-5-carboxamide
CID 2576679
2,3-dimethyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1H-indole-5-carboxamide
CID 61021913
3-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]propanoic acid
CID 29032978
methyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 11344717

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[(2,3-dimethyl-1H-indole-5-carbonyl)amino]methyl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[[(2,3-dimethyl-1H-indole-5-carbonyl)amino]methyl]phenyl]carbamate (CID 60517718) is methyl N-[4-[[(2,3-dimethyl-1H-indole-5-carbonyl)amino]methyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[[(2,3-dimethyl-1H-indole-5-carbonyl)amino]methyl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[[(2,3-dimethyl-1H-indole-5-carbonyl)amino]methyl]phenyl]carbamate is COC(=O)Nc1ccc(CNC(=O)c2ccc3[nH]c(C)c(C)c3c2)cc1.
What is the InChIKey of methyl N-[4-[[(2,3-dimethyl-1H-indole-5-carbonyl)amino]methyl]phenyl]carbamate?
The InChIKey is XOJXZVOPTANITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-12-13(2)22-18-9-6-15(10-17(12)18)19(24)21-11-14-4-7-16(8-5-14)23-20(25)26-3/h4-10,22H,11H2,1-3H3,(H,21,24)(H,23,25).
What are the key properties of methyl N-[4-[[(2,3-dimethyl-1H-indole-5-carbonyl)amino]methyl]phenyl]carbamate?
methyl N-[4-[[(2,3-dimethyl-1H-indole-5-carbonyl)amino]methyl]phenyl]carbamate has a molecular weight of 351.41 g/mol, XLogP of 3.89, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[(2,3-dimethyl-1H-indole-5-carbonyl)amino]methyl]phenyl]carbamate is sourced from PubChem (CID 60517718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).