[1-(4-bromo-2-methoxyphenyl)cyclobutyl]methanol;methyl 6-chloro-5-[4-[1-(hydroxymethyl)cyclobutyl]-3-methoxyphenyl]-1H-indole-3-carboxylate

C34H37BrClNO6 — CID 160691579

IUPAC[1-(4-bromo-2-methoxyphenyl)cyclobutyl]methanol;methyl 6-chloro-5-[4-[1-(hydroxymethyl)cyclobutyl]-3-methoxyphenyl]-1H-indole-3-carboxylate
SMILESCOC(=O)c1c[nH]c2cc(Cl)c(-c3ccc(C4(CO)CCC4)c(OC)c3)cc12.COc1cc(Br)ccc1C1(CO)CCC1
InChIInChI=1S/C22H22ClNO4.C12H15BrO2/c1-27-20-8-13(4-5-17(20)22(12-25)6-3-7-22)14-9-15-16(21(26)28-2)11-24-19(15)10-18(14)23;1-15-11-7-9(13)3-4-10(11)12(8-14)5-2-6-12/h4-5,8-11,24-25H,3,6-7,12H2,1-2H3;3-4,7,14H,2,5-6,8H2,1H3
InChIKeyRPLXOOOHNDMPOA-UHFFFAOYSA-N
MW671.03 g/mol
LogP7.57
Rot. Bonds8

About [1-(4-bromo-2-methoxyphenyl)cyclobutyl]methanol;methyl 6-chloro-5-[4-[1-(hydroxymethyl)cyclobutyl]-3-methoxyphenyl]-1H-indole-3-carboxylate

[1-(4-bromo-2-methoxyphenyl)cyclobutyl]methanol;methyl 6-chloro-5-[4-[1-(hydroxymethyl)cyclobutyl]-3-methoxyphenyl]-1H-indole-3-carboxylate (PubChem CID 160691579) has the molecular formula C34H37BrClNO6 and a molecular weight of 671.03 g/mol. Its IUPAC name is [1-(4-bromo-2-methoxyphenyl)cyclobutyl]methanol;methyl 6-chloro-5-[4-[1-(hydroxymethyl)cyclobutyl]-3-methoxyphenyl]-1H-indole-3-carboxylate.

Molecular Properties

Compound Name[1-(4-bromo-2-methoxyphenyl)cyclobutyl]methanol;methyl 6-chloro-5-[4-[1-(hydroxymethyl)cyclobutyl]-3-methoxyphenyl]-1H-indole-3-carboxylate
PubChem CID160691579
Molecular FormulaC34H37BrClNO6
Molecular Weight671.03 g/mol
Exact Mass669.15
IUPAC Name[1-(4-bromo-2-methoxyphenyl)cyclobutyl]methanol;methyl 6-chloro-5-[4-[1-(hydroxymethyl)cyclobutyl]-3-methoxyphenyl]-1H-indole-3-carboxylate
SMILESCOC(=O)c1c[nH]c2cc(Cl)c(-c3ccc(C4(CO)CCC4)c(OC)c3)cc12.COc1cc(Br)ccc1C1(CO)CCC1
InChIInChI=1S/C22H22ClNO4.C12H15BrO2/c1-27-20-8-13(4-5-17(20)22(12-25)6-3-7-22)14-9-15-16(21(26)28-2)11-24-19(15)10-18(14)23;1-15-11-7-9(13)3-4-10(11)12(8-14)5-2-6-12/h4-5,8-11,24-25H,3,6-7,12H2,1-2H3;3-4,7,14H,2,5-6,8H2,1H3
InChIKeyRPLXOOOHNDMPOA-UHFFFAOYSA-N
XLogP7.57
TPSA101.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.03
LogP ≤ 57.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [1-(4-bromo-2-methoxyphenyl)cyclobutyl]methanol;methyl 6-chloro-5-[4-[1-(hydroxymethyl)cyclobutyl]-3-methoxyphenyl]-1H-indole-3-carboxylate with MolForge

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Related Compounds

6-chloro-5-[4-(1-hydroxycyclobutyl)-3-methoxyphenyl]-1H-indole-3-carboxylic acid
CID 71766241
methyl 6-chloro-5-[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]-1H-indole-3-carboxylate
CID 86698700
6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-indole-3-carboxylic acid
CID 71767830
6-chloro-5-(4-methylphenyl)-1H-indole-3-carboxylic acid
CID 86698689
6-chloro-5-[4-(2-methoxyethoxy)phenyl]-1H-indole-3-carboxylic acid
CID 71765798
methyl 5-[4-(2,6-dimethoxyphenyl)phenyl]-1H-indole-3-carboxylate
CID 90353210
6-chloro-5-[4-[(1R,2R)-2-hydroxycyclopentyl]oxyphenyl]-1H-indole-3-carboxylic acid
CID 86698669
(5-bromo-1H-indol-3-yl)-(4-bromo-2-methoxyphenyl)methanone
CID 115368763
1-(4-bromo-2-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 117498389
N-[[6-chloro-5-[4-(1-hydroxy-2-methylpropan-2-yl)-3-methoxyphenyl]-1H-indol-3-yl]-hydroxymethyl]methanesulfonamide
CID 123984736
methyl 5-(4-hydroxy-2-methylphenyl)-1H-indole-3-carboxylate
CID 57443275
methyl 6-bromo-5-methyl-1H-indole-3-carboxylate
CID 130049639

Frequently Asked Questions

What is the IUPAC name of [1-(4-bromo-2-methoxyphenyl)cyclobutyl]methanol;methyl 6-chloro-5-[4-[1-(hydroxymethyl)cyclobutyl]-3-methoxyphenyl]-1H-indole-3-carboxylate?
The IUPAC name of [1-(4-bromo-2-methoxyphenyl)cyclobutyl]methanol;methyl 6-chloro-5-[4-[1-(hydroxymethyl)cyclobutyl]-3-methoxyphenyl]-1H-indole-3-carboxylate (CID 160691579) is [1-(4-bromo-2-methoxyphenyl)cyclobutyl]methanol;methyl 6-chloro-5-[4-[1-(hydroxymethyl)cyclobutyl]-3-methoxyphenyl]-1H-indole-3-carboxylate.
What is the SMILES notation for [1-(4-bromo-2-methoxyphenyl)cyclobutyl]methanol;methyl 6-chloro-5-[4-[1-(hydroxymethyl)cyclobutyl]-3-methoxyphenyl]-1H-indole-3-carboxylate?
The canonical SMILES for [1-(4-bromo-2-methoxyphenyl)cyclobutyl]methanol;methyl 6-chloro-5-[4-[1-(hydroxymethyl)cyclobutyl]-3-methoxyphenyl]-1H-indole-3-carboxylate is COC(=O)c1c[nH]c2cc(Cl)c(-c3ccc(C4(CO)CCC4)c(OC)c3)cc12.COc1cc(Br)ccc1C1(CO)CCC1.
What is the InChIKey of [1-(4-bromo-2-methoxyphenyl)cyclobutyl]methanol;methyl 6-chloro-5-[4-[1-(hydroxymethyl)cyclobutyl]-3-methoxyphenyl]-1H-indole-3-carboxylate?
The InChIKey is RPLXOOOHNDMPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO4.C12H15BrO2/c1-27-20-8-13(4-5-17(20)22(12-25)6-3-7-22)14-9-15-16(21(26)28-2)11-24-19(15)10-18(14)23;1-15-11-7-9(13)3-4-10(11)12(8-14)5-2-6-12/h4-5,8-11,24-25H,3,6-7,12H2,1-2H3;3-4,7,14H,2,5-6,8H2,1H3.
What are the key properties of [1-(4-bromo-2-methoxyphenyl)cyclobutyl]methanol;methyl 6-chloro-5-[4-[1-(hydroxymethyl)cyclobutyl]-3-methoxyphenyl]-1H-indole-3-carboxylate?
[1-(4-bromo-2-methoxyphenyl)cyclobutyl]methanol;methyl 6-chloro-5-[4-[1-(hydroxymethyl)cyclobutyl]-3-methoxyphenyl]-1H-indole-3-carboxylate has a molecular weight of 671.03 g/mol, XLogP of 7.57, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromo-2-methoxyphenyl)cyclobutyl]methanol;methyl 6-chloro-5-[4-[1-(hydroxymethyl)cyclobutyl]-3-methoxyphenyl]-1H-indole-3-carboxylate is sourced from PubChem (CID 160691579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).