methyl 6-[4-(butylaminomethyl)phenyl]-1H-indole-4-carboxylate

C21H24N2O2 — CID 139271734

IUPACmethyl 6-[4-(butylaminomethyl)phenyl]-1H-indole-4-carboxylate
SMILESCCCCNCc1ccc(-c2cc(C(=O)OC)c3cc[nH]c3c2)cc1
InChIInChI=1S/C21H24N2O2/c1-3-4-10-22-14-15-5-7-16(8-6-15)17-12-19(21(24)25-2)18-9-11-23-20(18)13-17/h5-9,11-13,22-23H,3-4,10,14H2,1-2H3
InChIKeyXIOJDMYIBMGHFE-UHFFFAOYSA-N
MW336.44 g/mol
LogP4.51
Rot. Bonds7

About methyl 6-[4-(butylaminomethyl)phenyl]-1H-indole-4-carboxylate

methyl 6-[4-(butylaminomethyl)phenyl]-1H-indole-4-carboxylate (PubChem CID 139271734) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is methyl 6-[4-(butylaminomethyl)phenyl]-1H-indole-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-[4-(butylaminomethyl)phenyl]-1H-indole-4-carboxylate
PubChem CID139271734
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Namemethyl 6-[4-(butylaminomethyl)phenyl]-1H-indole-4-carboxylate
SMILESCCCCNCc1ccc(-c2cc(C(=O)OC)c3cc[nH]c3c2)cc1
InChIInChI=1S/C21H24N2O2/c1-3-4-10-22-14-15-5-7-16(8-6-15)17-12-19(21(24)25-2)18-9-11-23-20(18)13-17/h5-9,11-13,22-23H,3-4,10,14H2,1-2H3
InChIKeyXIOJDMYIBMGHFE-UHFFFAOYSA-N
XLogP4.51
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-(butylaminomethyl)phenyl]-1H-indole-4-carboxylate?
The IUPAC name of methyl 6-[4-(butylaminomethyl)phenyl]-1H-indole-4-carboxylate (CID 139271734) is methyl 6-[4-(butylaminomethyl)phenyl]-1H-indole-4-carboxylate.
What is the SMILES notation for methyl 6-[4-(butylaminomethyl)phenyl]-1H-indole-4-carboxylate?
The canonical SMILES for methyl 6-[4-(butylaminomethyl)phenyl]-1H-indole-4-carboxylate is CCCCNCc1ccc(-c2cc(C(=O)OC)c3cc[nH]c3c2)cc1.
What is the InChIKey of methyl 6-[4-(butylaminomethyl)phenyl]-1H-indole-4-carboxylate?
The InChIKey is XIOJDMYIBMGHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-3-4-10-22-14-15-5-7-16(8-6-15)17-12-19(21(24)25-2)18-9-11-23-20(18)13-17/h5-9,11-13,22-23H,3-4,10,14H2,1-2H3.
What are the key properties of methyl 6-[4-(butylaminomethyl)phenyl]-1H-indole-4-carboxylate?
methyl 6-[4-(butylaminomethyl)phenyl]-1H-indole-4-carboxylate has a molecular weight of 336.44 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-(butylaminomethyl)phenyl]-1H-indole-4-carboxylate is sourced from PubChem (CID 139271734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).