1-[(1S)-1-(1-benzofuran-2-yl)ethyl]-1-methyl-3-[(1-methylindole-3-carbonyl)amino]urea

C22H22N4O3 — CID 25345057

IUPAC1-[(1S)-1-(1-benzofuran-2-yl)ethyl]-1-methyl-3-[(1-methylindole-3-carbonyl)amino]urea
SMILESC[C@@H](c1cc2ccccc2o1)N(C)C(=O)NNC(=O)c1cn(C)c2ccccc12
InChIInChI=1S/C22H22N4O3/c1-14(20-12-15-8-4-7-11-19(15)29-20)26(3)22(28)24-23-21(27)17-13-25(2)18-10-6-5-9-16(17)18/h4-14H,1-3H3,(H,23,27)(H,24,28)/t14-/m0/s1
InChIKeyNKHLLFQHZVGMQW-AWEZNQCLSA-N
MW390.44 g/mol
LogP3.97
Rot. Bonds3

About 1-[(1S)-1-(1-benzofuran-2-yl)ethyl]-1-methyl-3-[(1-methylindole-3-carbonyl)amino]urea

1-[(1S)-1-(1-benzofuran-2-yl)ethyl]-1-methyl-3-[(1-methylindole-3-carbonyl)amino]urea (PubChem CID 25345057) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 1-[(1S)-1-(1-benzofuran-2-yl)ethyl]-1-methyl-3-[(1-methylindole-3-carbonyl)amino]urea.

Molecular Properties

Compound Name1-[(1S)-1-(1-benzofuran-2-yl)ethyl]-1-methyl-3-[(1-methylindole-3-carbonyl)amino]urea
PubChem CID25345057
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name1-[(1S)-1-(1-benzofuran-2-yl)ethyl]-1-methyl-3-[(1-methylindole-3-carbonyl)amino]urea
SMILESC[C@@H](c1cc2ccccc2o1)N(C)C(=O)NNC(=O)c1cn(C)c2ccccc12
InChIInChI=1S/C22H22N4O3/c1-14(20-12-15-8-4-7-11-19(15)29-20)26(3)22(28)24-23-21(27)17-13-25(2)18-10-6-5-9-16(17)18/h4-14H,1-3H3,(H,23,27)(H,24,28)/t14-/m0/s1
InChIKeyNKHLLFQHZVGMQW-AWEZNQCLSA-N
XLogP3.97
TPSA79.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(1-benzofuran-2-carbonyl)-1-methylindole-3-carbohydrazide
CID 40717335
1-[1-(1-benzofuran-2-yl)ethyl]-1-methyl-3-[(4-methylbenzoyl)amino]urea
CID 42951445
1-[1-(1-benzofuran-2-yl)ethyl]-1-methyl-3-(thiophene-2-carbonylamino)urea
CID 42951446
3-[1-(1-benzofuran-2-yl)ethyl-methylamino]-3-oxopropanoic acid
CID 55049773
1-[1-(1-benzofuran-2-yl)ethyl]-3-[(4-methoxyphenyl)methyl]-1-methylurea
CID 134040576
N-[1-(1-benzofuran-2-yl)ethyl]-2-methoxy-N-methylpropanamide
CID 115588204
(2R)-N,N-dimethyl-2-[2-(1-methylindole-3-carbonyl)hydrazinyl]-2-phenylacetamide
CID 40938374
3-(4-acetylphenyl)-1-[1-(1-benzofuran-2-yl)ethyl]-1-methylurea
CID 134040575
N-[1-(1-benzofuran-2-yl)ethyl]-N,4-dimethylbenzamide
CID 46551169
N'-(2,5-dimethylthiophene-3-carbonyl)-1-methylindole-3-carbohydrazide
CID 31737928
N'-(2,4-dimethoxybenzoyl)-1-methylindole-3-carbohydrazide
CID 40717267
(2S)-2-amino-N-[1-(1-benzofuran-2-yl)ethyl]-N,3-dimethylbutanamide
CID 61164290

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(1-benzofuran-2-yl)ethyl]-1-methyl-3-[(1-methylindole-3-carbonyl)amino]urea?
The IUPAC name of 1-[(1S)-1-(1-benzofuran-2-yl)ethyl]-1-methyl-3-[(1-methylindole-3-carbonyl)amino]urea (CID 25345057) is 1-[(1S)-1-(1-benzofuran-2-yl)ethyl]-1-methyl-3-[(1-methylindole-3-carbonyl)amino]urea.
What is the SMILES notation for 1-[(1S)-1-(1-benzofuran-2-yl)ethyl]-1-methyl-3-[(1-methylindole-3-carbonyl)amino]urea?
The canonical SMILES for 1-[(1S)-1-(1-benzofuran-2-yl)ethyl]-1-methyl-3-[(1-methylindole-3-carbonyl)amino]urea is C[C@@H](c1cc2ccccc2o1)N(C)C(=O)NNC(=O)c1cn(C)c2ccccc12.
What is the InChIKey of 1-[(1S)-1-(1-benzofuran-2-yl)ethyl]-1-methyl-3-[(1-methylindole-3-carbonyl)amino]urea?
The InChIKey is NKHLLFQHZVGMQW-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-14(20-12-15-8-4-7-11-19(15)29-20)26(3)22(28)24-23-21(27)17-13-25(2)18-10-6-5-9-16(17)18/h4-14H,1-3H3,(H,23,27)(H,24,28)/t14-/m0/s1.
What are the key properties of 1-[(1S)-1-(1-benzofuran-2-yl)ethyl]-1-methyl-3-[(1-methylindole-3-carbonyl)amino]urea?
1-[(1S)-1-(1-benzofuran-2-yl)ethyl]-1-methyl-3-[(1-methylindole-3-carbonyl)amino]urea has a molecular weight of 390.44 g/mol, XLogP of 3.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(1-benzofuran-2-yl)ethyl]-1-methyl-3-[(1-methylindole-3-carbonyl)amino]urea is sourced from PubChem (CID 25345057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).