[3-[2-[benzyl(tert-butyl)amino]ethyl]-5-methoxy-2-methylindol-1-yl]-(4-fluorophenyl)methanone

C30H33FN2O2 — CID 21313304

IUPAC[3-[2-[benzyl(tert-butyl)amino]ethyl]-5-methoxy-2-methylindol-1-yl]-(4-fluorophenyl)methanone
SMILESCOc1ccc2c(c1)c(CCN(Cc1ccccc1)C(C)(C)C)c(C)n2C(=O)c1ccc(F)cc1
InChIInChI=1S/C30H33FN2O2/c1-21-26(17-18-32(30(2,3)4)20-22-9-7-6-8-10-22)27-19-25(35-5)15-16-28(27)33(21)29(34)23-11-13-24(31)14-12-23/h6-16,19H,17-18,20H2,1-5H3
InChIKeyZIDDXRVKBQSHOR-UHFFFAOYSA-N
MW472.60 g/mol
LogP6.63
Rot. Bonds7

About [3-[2-[benzyl(tert-butyl)amino]ethyl]-5-methoxy-2-methylindol-1-yl]-(4-fluorophenyl)methanone

[3-[2-[benzyl(tert-butyl)amino]ethyl]-5-methoxy-2-methylindol-1-yl]-(4-fluorophenyl)methanone (PubChem CID 21313304) has the molecular formula C30H33FN2O2 and a molecular weight of 472.60 g/mol. Its IUPAC name is [3-[2-[benzyl(tert-butyl)amino]ethyl]-5-methoxy-2-methylindol-1-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[3-[2-[benzyl(tert-butyl)amino]ethyl]-5-methoxy-2-methylindol-1-yl]-(4-fluorophenyl)methanone
PubChem CID21313304
Molecular FormulaC30H33FN2O2
Molecular Weight472.60 g/mol
Exact Mass472.25
IUPAC Name[3-[2-[benzyl(tert-butyl)amino]ethyl]-5-methoxy-2-methylindol-1-yl]-(4-fluorophenyl)methanone
SMILESCOc1ccc2c(c1)c(CCN(Cc1ccccc1)C(C)(C)C)c(C)n2C(=O)c1ccc(F)cc1
InChIInChI=1S/C30H33FN2O2/c1-21-26(17-18-32(30(2,3)4)20-22-9-7-6-8-10-22)27-19-25(35-5)15-16-28(27)33(21)29(34)23-11-13-24(31)14-12-23/h6-16,19H,17-18,20H2,1-5H3
InChIKeyZIDDXRVKBQSHOR-UHFFFAOYSA-N
XLogP6.63
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.60
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[2-[benzyl(tert-butyl)amino]ethyl]-5-methoxy-2-methylindol-1-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [3-[2-[benzyl(tert-butyl)amino]ethyl]-5-methoxy-2-methylindol-1-yl]-(4-fluorophenyl)methanone (CID 21313304) is [3-[2-[benzyl(tert-butyl)amino]ethyl]-5-methoxy-2-methylindol-1-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [3-[2-[benzyl(tert-butyl)amino]ethyl]-5-methoxy-2-methylindol-1-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [3-[2-[benzyl(tert-butyl)amino]ethyl]-5-methoxy-2-methylindol-1-yl]-(4-fluorophenyl)methanone is COc1ccc2c(c1)c(CCN(Cc1ccccc1)C(C)(C)C)c(C)n2C(=O)c1ccc(F)cc1.
What is the InChIKey of [3-[2-[benzyl(tert-butyl)amino]ethyl]-5-methoxy-2-methylindol-1-yl]-(4-fluorophenyl)methanone?
The InChIKey is ZIDDXRVKBQSHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN2O2/c1-21-26(17-18-32(30(2,3)4)20-22-9-7-6-8-10-22)27-19-25(35-5)15-16-28(27)33(21)29(34)23-11-13-24(31)14-12-23/h6-16,19H,17-18,20H2,1-5H3.
What are the key properties of [3-[2-[benzyl(tert-butyl)amino]ethyl]-5-methoxy-2-methylindol-1-yl]-(4-fluorophenyl)methanone?
[3-[2-[benzyl(tert-butyl)amino]ethyl]-5-methoxy-2-methylindol-1-yl]-(4-fluorophenyl)methanone has a molecular weight of 472.60 g/mol, XLogP of 6.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[benzyl(tert-butyl)amino]ethyl]-5-methoxy-2-methylindol-1-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 21313304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).