7-bromo-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]isoindol-1-ol

C23H27BrN2O3 — CID 91317724

IUPAC7-bromo-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]isoindol-1-ol
SMILESCOc1ccc(-n2cc3cccc(Br)c3c2O)cc1OCCN1CCC(C)CC1
InChIInChI=1S/C23H27BrN2O3/c1-16-8-10-25(11-9-16)12-13-29-21-14-18(6-7-20(21)28-2)26-15-17-4-3-5-19(24)22(17)23(26)27/h3-7,14-16,27H,8-13H2,1-2H3
InChIKeyIPFHLAKSDADHQD-UHFFFAOYSA-N
MW459.38 g/mol
LogP5.22
Rot. Bonds6

About 7-bromo-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]isoindol-1-ol

7-bromo-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]isoindol-1-ol (PubChem CID 91317724) has the molecular formula C23H27BrN2O3 and a molecular weight of 459.38 g/mol. Its IUPAC name is 7-bromo-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]isoindol-1-ol.

Molecular Properties

Compound Name7-bromo-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]isoindol-1-ol
PubChem CID91317724
Molecular FormulaC23H27BrN2O3
Molecular Weight459.38 g/mol
Exact Mass458.12
IUPAC Name7-bromo-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]isoindol-1-ol
SMILESCOc1ccc(-n2cc3cccc(Br)c3c2O)cc1OCCN1CCC(C)CC1
InChIInChI=1S/C23H27BrN2O3/c1-16-8-10-25(11-9-16)12-13-29-21-14-18(6-7-20(21)28-2)26-15-17-4-3-5-19(24)22(17)23(26)27/h3-7,14-16,27H,8-13H2,1-2H3
InChIKeyIPFHLAKSDADHQD-UHFFFAOYSA-N
XLogP5.22
TPSA46.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.38
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-chloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]isoindol-1-ol
CID 90737160
6,7-dichloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]isoindol-1-ol
CID 91409732
2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-4-methylpyrrolo[3,4-b]indol-1-ol
CID 91371946
5-chloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]isoindol-1-ol
CID 91040837
7-bromo-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one;hydrochloride
CID 11237289
2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-4-methylpyrrolo[3,4-b]indol-1-ol
CID 90797058
2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-[1]benzothiolo[2,3-c]pyrrol-1-ol
CID 91012940
1-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-4-(4-methylphenyl)-2H-pyrrol-5-one;hydrochloride
CID 68882069
2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3,4-dimethyl-3H-pyrrolo[3,4-b]indol-1-one;hydrochloride
CID 10435428
(2S)-2-amino-2-[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]ethanol
CID 66516344
1-(2-bromophenoxy)-3-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]propan-2-ol
CID 156789933
6-fluoro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one
CID 10368204

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]isoindol-1-ol?
The IUPAC name of 7-bromo-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]isoindol-1-ol (CID 91317724) is 7-bromo-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]isoindol-1-ol.
What is the SMILES notation for 7-bromo-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]isoindol-1-ol?
The canonical SMILES for 7-bromo-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]isoindol-1-ol is COc1ccc(-n2cc3cccc(Br)c3c2O)cc1OCCN1CCC(C)CC1.
What is the InChIKey of 7-bromo-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]isoindol-1-ol?
The InChIKey is IPFHLAKSDADHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN2O3/c1-16-8-10-25(11-9-16)12-13-29-21-14-18(6-7-20(21)28-2)26-15-17-4-3-5-19(24)22(17)23(26)27/h3-7,14-16,27H,8-13H2,1-2H3.
What are the key properties of 7-bromo-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]isoindol-1-ol?
7-bromo-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]isoindol-1-ol has a molecular weight of 459.38 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]isoindol-1-ol is sourced from PubChem (CID 91317724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).