4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-3-methylbutanamide

C22H25BrN2O2 — CID 19041650

IUPAC4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-3-methylbutanamide
SMILESCOc1ccc2c(c1)c(CC(C)CC(N)=O)c(C)n2Cc1ccc(Br)cc1
InChIInChI=1S/C22H25BrN2O2/c1-14(11-22(24)26)10-19-15(2)25(13-16-4-6-17(23)7-5-16)21-9-8-18(27-3)12-20(19)21/h4-9,12,14H,10-11,13H2,1-3H3,(H2,24,26)
InChIKeyFXYDQERNIFJLEP-UHFFFAOYSA-N
MW429.36 g/mol
LogP4.82
Rot. Bonds7

About 4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-3-methylbutanamide

4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-3-methylbutanamide (PubChem CID 19041650) has the molecular formula C22H25BrN2O2 and a molecular weight of 429.36 g/mol. Its IUPAC name is 4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-3-methylbutanamide.

Molecular Properties

Compound Name4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-3-methylbutanamide
PubChem CID19041650
Molecular FormulaC22H25BrN2O2
Molecular Weight429.36 g/mol
Exact Mass428.11
IUPAC Name4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-3-methylbutanamide
SMILESCOc1ccc2c(c1)c(CC(C)CC(N)=O)c(C)n2Cc1ccc(Br)cc1
InChIInChI=1S/C22H25BrN2O2/c1-14(11-22(24)26)10-19-15(2)25(13-16-4-6-17(23)7-5-16)21-9-8-18(27-3)12-20(19)21/h4-9,12,14H,10-11,13H2,1-3H3,(H2,24,26)
InChIKeyFXYDQERNIFJLEP-UHFFFAOYSA-N
XLogP4.82
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.36
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-3-methylbutanamide?
The IUPAC name of 4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-3-methylbutanamide (CID 19041650) is 4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-3-methylbutanamide.
What is the SMILES notation for 4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-3-methylbutanamide?
The canonical SMILES for 4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-3-methylbutanamide is COc1ccc2c(c1)c(CC(C)CC(N)=O)c(C)n2Cc1ccc(Br)cc1.
What is the InChIKey of 4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-3-methylbutanamide?
The InChIKey is FXYDQERNIFJLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O2/c1-14(11-22(24)26)10-19-15(2)25(13-16-4-6-17(23)7-5-16)21-9-8-18(27-3)12-20(19)21/h4-9,12,14H,10-11,13H2,1-3H3,(H2,24,26).
What are the key properties of 4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-3-methylbutanamide?
4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-3-methylbutanamide has a molecular weight of 429.36 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-3-methylbutanamide is sourced from PubChem (CID 19041650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).