methyl 4-[(1H-indol-5-ylmethylamino)methyl]benzoate

C18H18N2O2 — CID 118070071

IUPACmethyl 4-[(1H-indol-5-ylmethylamino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNCc2ccc3[nH]ccc3c2)cc1
InChIInChI=1S/C18H18N2O2/c1-22-18(21)15-5-2-13(3-6-15)11-19-12-14-4-7-17-16(10-14)8-9-20-17/h2-10,19-20H,11-12H2,1H3
InChIKeyBDNDILWXUGBWPQ-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.24
Rot. Bonds5

About methyl 4-[(1H-indol-5-ylmethylamino)methyl]benzoate

methyl 4-[(1H-indol-5-ylmethylamino)methyl]benzoate (PubChem CID 118070071) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is methyl 4-[(1H-indol-5-ylmethylamino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1H-indol-5-ylmethylamino)methyl]benzoate
PubChem CID118070071
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Namemethyl 4-[(1H-indol-5-ylmethylamino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNCc2ccc3[nH]ccc3c2)cc1
InChIInChI=1S/C18H18N2O2/c1-22-18(21)15-5-2-13(3-6-15)11-19-12-14-4-7-17-16(10-14)8-9-20-17/h2-10,19-20H,11-12H2,1H3
InChIKeyBDNDILWXUGBWPQ-UHFFFAOYSA-N
XLogP3.24
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[(naphthalen-2-ylmethylamino)methyl]benzoate
CID 11573081
4-[(1H-indol-5-ylmethylamino)methyl]benzaldehyde
CID 178072305
N-(1H-indol-5-ylmethyl)-1-(3-methoxyphenyl)methanamine
CID 17221716
methyl 2-(1H-indol-5-yl)acetate
CID 43831379
N-(1H-indol-5-ylmethyl)-1-(3-methoxyphenyl)methanamine;hydrochloride
CID 17221715
3-(1H-indol-5-ylmethylamino)-N-(2-methoxyethyl)propanamide
CID 102911835
N-tert-butyl-2-(1H-indol-5-ylmethylamino)acetamide
CID 102911664
1-(1H-indol-5-yl)-N-[(2-methoxy-4-pyridinyl)methyl]methanamine
CID 102910851
ethane;methyl 4-[(benzylamino)methyl]benzoate
CID 144842755
methyl 4-[[(4-bromophenyl)methylamino]methyl]benzoate
CID 60685580
ethyl N-(1H-indol-5-ylmethyl)carbamate
CID 59248610
methyl 1H-indole-5-carboxylate;pyridine
CID 175088239

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1H-indol-5-ylmethylamino)methyl]benzoate?
The IUPAC name of methyl 4-[(1H-indol-5-ylmethylamino)methyl]benzoate (CID 118070071) is methyl 4-[(1H-indol-5-ylmethylamino)methyl]benzoate.
What is the SMILES notation for methyl 4-[(1H-indol-5-ylmethylamino)methyl]benzoate?
The canonical SMILES for methyl 4-[(1H-indol-5-ylmethylamino)methyl]benzoate is COC(=O)c1ccc(CNCc2ccc3[nH]ccc3c2)cc1.
What is the InChIKey of methyl 4-[(1H-indol-5-ylmethylamino)methyl]benzoate?
The InChIKey is BDNDILWXUGBWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-22-18(21)15-5-2-13(3-6-15)11-19-12-14-4-7-17-16(10-14)8-9-20-17/h2-10,19-20H,11-12H2,1H3.
What are the key properties of methyl 4-[(1H-indol-5-ylmethylamino)methyl]benzoate?
methyl 4-[(1H-indol-5-ylmethylamino)methyl]benzoate has a molecular weight of 294.35 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1H-indol-5-ylmethylamino)methyl]benzoate is sourced from PubChem (CID 118070071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).