N-[[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]methyl]-1-(3-ethoxyphenyl)-N-(1H-indol-5-ylmethyl)methanamine

C33H37FN4O — CID 18437743

IUPACN-[[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]methyl]-1-(3-ethoxyphenyl)-N-(1H-indol-5-ylmethyl)methanamine
SMILESCCCCn1c(-c2ccccc2C)nc(F)c1CN(Cc1cccc(OCC)c1)Cc1ccc2[nH]ccc2c1
InChIInChI=1S/C33H37FN4O/c1-4-6-18-38-31(32(34)36-33(38)29-13-8-7-10-24(29)3)23-37(21-25-11-9-12-28(20-25)39-5-2)22-26-14-15-30-27(19-26)16-17-35-30/h7-17,19-20,35H,4-6,18,21-23H2,1-3H3
InChIKeyBVPVSHFGFICCIT-UHFFFAOYSA-N
MW524.68 g/mol
LogP7.88
Rot. Bonds12

About N-[[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]methyl]-1-(3-ethoxyphenyl)-N-(1H-indol-5-ylmethyl)methanamine

N-[[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]methyl]-1-(3-ethoxyphenyl)-N-(1H-indol-5-ylmethyl)methanamine (PubChem CID 18437743) has the molecular formula C33H37FN4O and a molecular weight of 524.68 g/mol. Its IUPAC name is N-[[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]methyl]-1-(3-ethoxyphenyl)-N-(1H-indol-5-ylmethyl)methanamine.

Molecular Properties

Compound NameN-[[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]methyl]-1-(3-ethoxyphenyl)-N-(1H-indol-5-ylmethyl)methanamine
PubChem CID18437743
Molecular FormulaC33H37FN4O
Molecular Weight524.68 g/mol
Exact Mass524.30
IUPAC NameN-[[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]methyl]-1-(3-ethoxyphenyl)-N-(1H-indol-5-ylmethyl)methanamine
SMILESCCCCn1c(-c2ccccc2C)nc(F)c1CN(Cc1cccc(OCC)c1)Cc1ccc2[nH]ccc2c1
InChIInChI=1S/C33H37FN4O/c1-4-6-18-38-31(32(34)36-33(38)29-13-8-7-10-24(29)3)23-37(21-25-11-9-12-28(20-25)39-5-2)22-26-14-15-30-27(19-26)16-17-35-30/h7-17,19-20,35H,4-6,18,21-23H2,1-3H3
InChIKeyBVPVSHFGFICCIT-UHFFFAOYSA-N
XLogP7.88
TPSA46.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.68
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]methyl]-1-(3-ethoxyphenyl)-N-(1H-indol-5-ylmethyl)methanamine?
The IUPAC name of N-[[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]methyl]-1-(3-ethoxyphenyl)-N-(1H-indol-5-ylmethyl)methanamine (CID 18437743) is N-[[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]methyl]-1-(3-ethoxyphenyl)-N-(1H-indol-5-ylmethyl)methanamine.
What is the SMILES notation for N-[[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]methyl]-1-(3-ethoxyphenyl)-N-(1H-indol-5-ylmethyl)methanamine?
The canonical SMILES for N-[[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]methyl]-1-(3-ethoxyphenyl)-N-(1H-indol-5-ylmethyl)methanamine is CCCCn1c(-c2ccccc2C)nc(F)c1CN(Cc1cccc(OCC)c1)Cc1ccc2[nH]ccc2c1.
What is the InChIKey of N-[[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]methyl]-1-(3-ethoxyphenyl)-N-(1H-indol-5-ylmethyl)methanamine?
The InChIKey is BVPVSHFGFICCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN4O/c1-4-6-18-38-31(32(34)36-33(38)29-13-8-7-10-24(29)3)23-37(21-25-11-9-12-28(20-25)39-5-2)22-26-14-15-30-27(19-26)16-17-35-30/h7-17,19-20,35H,4-6,18,21-23H2,1-3H3.
What are the key properties of N-[[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]methyl]-1-(3-ethoxyphenyl)-N-(1H-indol-5-ylmethyl)methanamine?
N-[[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]methyl]-1-(3-ethoxyphenyl)-N-(1H-indol-5-ylmethyl)methanamine has a molecular weight of 524.68 g/mol, XLogP of 7.88, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]methyl]-1-(3-ethoxyphenyl)-N-(1H-indol-5-ylmethyl)methanamine is sourced from PubChem (CID 18437743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).