methyl 6-[2-[1-[1-(4-bromophenyl)ethyl]-4-fluoroindol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylate

C27H27BrFNO3 — CID 158376225

IUPACmethyl 6-[2-[1-[1-(4-bromophenyl)ethyl]-4-fluoroindol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylate
SMILESCOC(=O)C1CC2(CC(CC(=O)c3ccc(F)c4ccn(C(C)c5ccc(Br)cc5)c34)C2)C1
InChIInChI=1S/C27H27BrFNO3/c1-16(18-3-5-20(28)6-4-18)30-10-9-21-23(29)8-7-22(25(21)30)24(31)11-17-12-27(13-17)14-19(15-27)26(32)33-2/h3-10,16-17,19H,11-15H2,1-2H3
InChIKeyYZOYHJOGWJUQQC-UHFFFAOYSA-N
MW512.42 g/mol
LogP6.70
Rot. Bonds6

About methyl 6-[2-[1-[1-(4-bromophenyl)ethyl]-4-fluoroindol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylate

methyl 6-[2-[1-[1-(4-bromophenyl)ethyl]-4-fluoroindol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylate (PubChem CID 158376225) has the molecular formula C27H27BrFNO3 and a molecular weight of 512.42 g/mol. Its IUPAC name is methyl 6-[2-[1-[1-(4-bromophenyl)ethyl]-4-fluoroindol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2-[1-[1-(4-bromophenyl)ethyl]-4-fluoroindol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylate
PubChem CID158376225
Molecular FormulaC27H27BrFNO3
Molecular Weight512.42 g/mol
Exact Mass511.12
IUPAC Namemethyl 6-[2-[1-[1-(4-bromophenyl)ethyl]-4-fluoroindol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylate
SMILESCOC(=O)C1CC2(CC(CC(=O)c3ccc(F)c4ccn(C(C)c5ccc(Br)cc5)c34)C2)C1
InChIInChI=1S/C27H27BrFNO3/c1-16(18-3-5-20(28)6-4-18)30-10-9-21-23(29)8-7-22(25(21)30)24(31)11-17-12-27(13-17)14-19(15-27)26(32)33-2/h3-10,16-17,19H,11-15H2,1-2H3
InChIKeyYZOYHJOGWJUQQC-UHFFFAOYSA-N
XLogP6.70
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.42
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 6-[2-[1-[1-(4-bromophenyl)ethyl]-4-fluoroindol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylate with MolForge

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Related Compounds

methyl 6-[2-[4-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylate
CID 157298314
6-[2-[1-[(6-bromonaphthalen-2-yl)methyl]-4-fluoroindol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid
CID 157236120
2-[[4-fluoro-1-[1-[4-(3-methoxyphenyl)phenyl]ethyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 139578490
2-[[1-[1-[4-(2-ethoxy-4-pyridinyl)phenyl]ethyl]-4-fluoroindole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 139578580
6-[2-[4-fluoro-1-[(6-methylnaphthalen-2-yl)methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid
CID 159518001
1-[1-[4-[(2Z,4E,6Z)-3-chloro-2-methoxynona-2,4,6-trien-5-yl]phenyl]ethyl]-4-fluoro-N-spiro[3.3]heptan-2-ylindole-7-carboxamide;cyclopropylidenemethanol
CID 171566801
methyl 4-[1-[[1-[(4-chlorophenyl)methyl]-4-fluoroindole-7-carbonyl]amino]ethyl]cyclohexane-1-carboxylate
CID 58306826
2-[[1-[(4-bromo-2-fluorophenyl)methyl]-4-fluoroindole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 146187841
6-[2-[4-chloro-1-[(4-propan-2-ylphenyl)methyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid
CID 158754357
methyl 3-(5-bromo-2-fluorophenyl)sulfanylcyclobutane-1-carboxylate
CID 121364107
N-[1-(4-bromophenyl)ethyl]-2-(cyclopropylmethylamino)acetamide;hydrochloride
CID 119753177
1-[4-[1-(4-bromophenyl)ethyl]piperazin-1-yl]-2-(cyclopropylmethylamino)ethanone;dihydrochloride
CID 119894341

Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-[1-[1-(4-bromophenyl)ethyl]-4-fluoroindol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylate?
The IUPAC name of methyl 6-[2-[1-[1-(4-bromophenyl)ethyl]-4-fluoroindol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylate (CID 158376225) is methyl 6-[2-[1-[1-(4-bromophenyl)ethyl]-4-fluoroindol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for methyl 6-[2-[1-[1-(4-bromophenyl)ethyl]-4-fluoroindol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylate?
The canonical SMILES for methyl 6-[2-[1-[1-(4-bromophenyl)ethyl]-4-fluoroindol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylate is COC(=O)C1CC2(CC(CC(=O)c3ccc(F)c4ccn(C(C)c5ccc(Br)cc5)c34)C2)C1.
What is the InChIKey of methyl 6-[2-[1-[1-(4-bromophenyl)ethyl]-4-fluoroindol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylate?
The InChIKey is YZOYHJOGWJUQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrFNO3/c1-16(18-3-5-20(28)6-4-18)30-10-9-21-23(29)8-7-22(25(21)30)24(31)11-17-12-27(13-17)14-19(15-27)26(32)33-2/h3-10,16-17,19H,11-15H2,1-2H3.
What are the key properties of methyl 6-[2-[1-[1-(4-bromophenyl)ethyl]-4-fluoroindol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylate?
methyl 6-[2-[1-[1-(4-bromophenyl)ethyl]-4-fluoroindol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylate has a molecular weight of 512.42 g/mol, XLogP of 6.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-[1-[1-(4-bromophenyl)ethyl]-4-fluoroindol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 158376225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).