2-(4-bromophenoxy)-1-[3-(hydroxymethyl)-2-methylindol-1-yl]-2-methylpropan-1-one

C20H20BrNO3 — CID 99971013

IUPAC2-(4-bromophenoxy)-1-[3-(hydroxymethyl)-2-methylindol-1-yl]-2-methylpropan-1-one
SMILESCc1c(CO)c2ccccc2n1C(=O)C(C)(C)Oc1ccc(Br)cc1
InChIInChI=1S/C20H20BrNO3/c1-13-17(12-23)16-6-4-5-7-18(16)22(13)19(24)20(2,3)25-15-10-8-14(21)9-11-15/h4-11,23H,12H2,1-3H3
InChIKeyHQTNGSOOFOVYRK-UHFFFAOYSA-N
MW402.29 g/mol
LogP4.70
Rot. Bonds4

About 2-(4-bromophenoxy)-1-[3-(hydroxymethyl)-2-methylindol-1-yl]-2-methylpropan-1-one

2-(4-bromophenoxy)-1-[3-(hydroxymethyl)-2-methylindol-1-yl]-2-methylpropan-1-one (PubChem CID 99971013) has the molecular formula C20H20BrNO3 and a molecular weight of 402.29 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-1-[3-(hydroxymethyl)-2-methylindol-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name2-(4-bromophenoxy)-1-[3-(hydroxymethyl)-2-methylindol-1-yl]-2-methylpropan-1-one
PubChem CID99971013
Molecular FormulaC20H20BrNO3
Molecular Weight402.29 g/mol
Exact Mass401.06
IUPAC Name2-(4-bromophenoxy)-1-[3-(hydroxymethyl)-2-methylindol-1-yl]-2-methylpropan-1-one
SMILESCc1c(CO)c2ccccc2n1C(=O)C(C)(C)Oc1ccc(Br)cc1
InChIInChI=1S/C20H20BrNO3/c1-13-17(12-23)16-6-4-5-7-18(16)22(13)19(24)20(2,3)25-15-10-8-14(21)9-11-15/h4-11,23H,12H2,1-3H3
InChIKeyHQTNGSOOFOVYRK-UHFFFAOYSA-N
XLogP4.70
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5-bromo-2-methoxyphenyl)-[3-(hydroxymethyl)-2-methylindol-1-yl]methanone
CID 91690565
1-[2-(4-bromophenoxy)-2-methylpropanoyl]indole-3-carbohydrazide
CID 99971117
[3-(hydroxymethyl)-2-methylindol-1-yl]-(4-phenylmethoxyphenyl)methanone
CID 99971797
1-O-tert-butyl 2-O-methyl 3-(hydroxymethyl)indole-1,2-dicarboxylate
CID 177415354
tert-butyl 3-(2-methoxy-2-oxoethyl)-2-methylindole-1-carboxylate
CID 118368388
(2-methyl-1-propylindol-3-yl)methanol
CID 91556176
N-(4-bromophenyl)-2-methyl-2-phenoxypropanamide
CID 11858792
4-[1-(4-bromobenzoyl)-5-methoxy-2-methylindol-3-yl]butanoic acid
CID 11235754
[2-[4-(4-bromophenoxy)phenoxy]-2-phenylpropyl] acetate
CID 54063821
3-(4-bromophenoxy)-3-hydroxybutanoic acid
CID 22751463
diethyl 2,2-bis(4-bromophenoxy)propanedioate
CID 154094216
methyl 2-(4-bromophenyl)-3-methylindolizine-1-carboxylate
CID 102142816

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-1-[3-(hydroxymethyl)-2-methylindol-1-yl]-2-methylpropan-1-one?
The IUPAC name of 2-(4-bromophenoxy)-1-[3-(hydroxymethyl)-2-methylindol-1-yl]-2-methylpropan-1-one (CID 99971013) is 2-(4-bromophenoxy)-1-[3-(hydroxymethyl)-2-methylindol-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 2-(4-bromophenoxy)-1-[3-(hydroxymethyl)-2-methylindol-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 2-(4-bromophenoxy)-1-[3-(hydroxymethyl)-2-methylindol-1-yl]-2-methylpropan-1-one is Cc1c(CO)c2ccccc2n1C(=O)C(C)(C)Oc1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenoxy)-1-[3-(hydroxymethyl)-2-methylindol-1-yl]-2-methylpropan-1-one?
The InChIKey is HQTNGSOOFOVYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrNO3/c1-13-17(12-23)16-6-4-5-7-18(16)22(13)19(24)20(2,3)25-15-10-8-14(21)9-11-15/h4-11,23H,12H2,1-3H3.
What are the key properties of 2-(4-bromophenoxy)-1-[3-(hydroxymethyl)-2-methylindol-1-yl]-2-methylpropan-1-one?
2-(4-bromophenoxy)-1-[3-(hydroxymethyl)-2-methylindol-1-yl]-2-methylpropan-1-one has a molecular weight of 402.29 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-1-[3-(hydroxymethyl)-2-methylindol-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 99971013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).