methyl 3-[(1H-indol-4-ylmethylcarbamoylamino)methyl]-4-methylbenzoate

C20H21N3O3 — CID 166389016

IUPACmethyl 3-[(1H-indol-4-ylmethylcarbamoylamino)methyl]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(CNC(=O)NCc2cccc3[nH]ccc23)c1
InChIInChI=1S/C20H21N3O3/c1-13-6-7-14(19(24)26-2)10-16(13)12-23-20(25)22-11-15-4-3-5-18-17(15)8-9-21-18/h3-10,21H,11-12H2,1-2H3,(H2,22,23,25)
InChIKeyRIMXHKUTVHBFSQ-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.26
Rot. Bonds5

About methyl 3-[(1H-indol-4-ylmethylcarbamoylamino)methyl]-4-methylbenzoate

methyl 3-[(1H-indol-4-ylmethylcarbamoylamino)methyl]-4-methylbenzoate (PubChem CID 166389016) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is methyl 3-[(1H-indol-4-ylmethylcarbamoylamino)methyl]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(1H-indol-4-ylmethylcarbamoylamino)methyl]-4-methylbenzoate
PubChem CID166389016
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Namemethyl 3-[(1H-indol-4-ylmethylcarbamoylamino)methyl]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(CNC(=O)NCc2cccc3[nH]ccc23)c1
InChIInChI=1S/C20H21N3O3/c1-13-6-7-14(19(24)26-2)10-16(13)12-23-20(25)22-11-15-4-3-5-18-17(15)8-9-21-18/h3-10,21H,11-12H2,1-2H3,(H2,22,23,25)
InChIKeyRIMXHKUTVHBFSQ-UHFFFAOYSA-N
XLogP3.26
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1H-indol-4-ylmethyl)propanamide
CID 176935116
N-(1H-indol-4-ylmethyl)-4-phenoxybenzamide
CID 171059896
N-(1H-indol-4-ylmethyl)-2-(2-methoxyethoxy)ethanamine
CID 63001392
methyl 3-ethyl-1H-indole-6-carboxylate
CID 22627226
methyl 3-[(5-fluoro-2-methylphenyl)methylcarbamoylamino]benzoate
CID 4524189
2-bromo-4-(1H-indol-4-ylmethylcarbamoyl)benzoic acid
CID 22661330
methyl 3-(2-methoxy-2-oxoethyl)-4-methylbenzoate
CID 59212520
3-ethoxy-4-(1H-indol-4-ylmethylamino)-N,N-dimethylbenzamide
CID 86814852
methyl 4-(2-ethoxyethyl)-1H-indole-6-carboxylate
CID 91334218
methyl 5-chloro-2-(1H-indol-4-ylmethyl)benzoate
CID 161242835
CID 59918704
CID 59918704
N,N-diethyl-4-[(1H-indol-4-ylmethylamino)methyl]benzamide
CID 119109918

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1H-indol-4-ylmethylcarbamoylamino)methyl]-4-methylbenzoate?
The IUPAC name of methyl 3-[(1H-indol-4-ylmethylcarbamoylamino)methyl]-4-methylbenzoate (CID 166389016) is methyl 3-[(1H-indol-4-ylmethylcarbamoylamino)methyl]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[(1H-indol-4-ylmethylcarbamoylamino)methyl]-4-methylbenzoate?
The canonical SMILES for methyl 3-[(1H-indol-4-ylmethylcarbamoylamino)methyl]-4-methylbenzoate is COC(=O)c1ccc(C)c(CNC(=O)NCc2cccc3[nH]ccc23)c1.
What is the InChIKey of methyl 3-[(1H-indol-4-ylmethylcarbamoylamino)methyl]-4-methylbenzoate?
The InChIKey is RIMXHKUTVHBFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-13-6-7-14(19(24)26-2)10-16(13)12-23-20(25)22-11-15-4-3-5-18-17(15)8-9-21-18/h3-10,21H,11-12H2,1-2H3,(H2,22,23,25).
What are the key properties of methyl 3-[(1H-indol-4-ylmethylcarbamoylamino)methyl]-4-methylbenzoate?
methyl 3-[(1H-indol-4-ylmethylcarbamoylamino)methyl]-4-methylbenzoate has a molecular weight of 351.41 g/mol, XLogP of 3.26, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1H-indol-4-ylmethylcarbamoylamino)methyl]-4-methylbenzoate is sourced from PubChem (CID 166389016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).