methyl (3S)-3-[(2S,4S)-4-fluoro-2-[5-(3-methyl-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl)-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate

C32H37FN2O3 — CID 159430411

IUPACmethyl (3S)-3-[(2S,4S)-4-fluoro-2-[5-(3-methyl-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl)-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
SMILESCOC(=O)C[C@H](C(=O)N1C[C@@H](F)C[C@H]1C1=Nc2ccc(-c3ccc(C)c4c3CC3CCC43)cc2C1)C(C)C
InChIInChI=1S/C32H37FN2O3/c1-17(2)25(15-30(36)38-4)32(37)35-16-22(33)14-29(35)28-13-21-11-19(7-10-27(21)34-28)23-8-5-18(3)31-24-9-6-20(24)12-26(23)31/h5,7-8,10-11,17,20,22,24-25,29H,6,9,12-16H2,1-4H3/t20?,22-,24?,25-,29-/m0/s1
InChIKeyDPDKUHJKCUUJIE-UZCWUIARSA-N
MW516.66 g/mol
LogP6.11
Rot. Bonds6

About methyl (3S)-3-[(2S,4S)-4-fluoro-2-[5-(3-methyl-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl)-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate

methyl (3S)-3-[(2S,4S)-4-fluoro-2-[5-(3-methyl-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl)-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (PubChem CID 159430411) has the molecular formula C32H37FN2O3 and a molecular weight of 516.66 g/mol. Its IUPAC name is methyl (3S)-3-[(2S,4S)-4-fluoro-2-[5-(3-methyl-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl)-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[(2S,4S)-4-fluoro-2-[5-(3-methyl-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl)-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
PubChem CID159430411
Molecular FormulaC32H37FN2O3
Molecular Weight516.66 g/mol
Exact Mass516.28
IUPAC Namemethyl (3S)-3-[(2S,4S)-4-fluoro-2-[5-(3-methyl-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl)-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
SMILESCOC(=O)C[C@H](C(=O)N1C[C@@H](F)C[C@H]1C1=Nc2ccc(-c3ccc(C)c4c3CC3CCC43)cc2C1)C(C)C
InChIInChI=1S/C32H37FN2O3/c1-17(2)25(15-30(36)38-4)32(37)35-16-22(33)14-29(35)28-13-21-11-19(7-10-27(21)34-28)23-8-5-18(3)31-24-9-6-20(24)12-26(23)31/h5,7-8,10-11,17,20,22,24-25,29H,6,9,12-16H2,1-4H3/t20?,22-,24?,25-,29-/m0/s1
InChIKeyDPDKUHJKCUUJIE-UZCWUIARSA-N
XLogP6.11
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.66
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (3S)-3-[(2S,4S)-4-fluoro-2-[5-(3-methyl-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl)-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate with MolForge

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Related Compounds

methyl (3S)-3-[(2S,4S)-4-fluoro-2-[5-[3-[4-[2-[(2S,4S)-4-fluoro-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
CID 158593918
methyl (3R)-3-[(2S,4S)-2-[4-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]fluoren-2-yl]-3H-pyrrol-2-yl]-4-isocyanopyrrolidine-1-carbonyl]-4-methylpentanoate
CID 159943506
methyl (3S)-3-[(2S,4R)-4-fluoro-2-[5-[3-[4-[2-[(2S,4S)-4-fluoro-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
CID 157256607
methyl (3S)-3-[(2S)-2-[5-[4-[2-[2-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-3H-indol-5-yl]phenyl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
CID 58566060
methyl (3S)-3-[2-[5-[4-[2-[2-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-3H-indol-5-yl]phenyl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
CID 58566239
methyl (3S)-3-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
CID 146864404
methyl (3S)-3-[(2S)-2-[4-[4-[6-[2-[(3S)-2-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-indol-5-yl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
CID 157842755
methyl (3S)-3-[(2S)-2-[5-[4-[7-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
CID 158888204
methyl (3S)-3-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylhexanoate
CID 159132802
methyl (3S)-3-[(2S)-2-[4-[4-[7-[2-[(3S)-2-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
CID 159646773
methyl (3S)-3-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraenyl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
CID 157724158
methyl (3S)-3-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
CID 158385780

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(2S,4S)-4-fluoro-2-[5-(3-methyl-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl)-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?
The IUPAC name of methyl (3S)-3-[(2S,4S)-4-fluoro-2-[5-(3-methyl-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl)-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (CID 159430411) is methyl (3S)-3-[(2S,4S)-4-fluoro-2-[5-(3-methyl-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl)-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.
What is the SMILES notation for methyl (3S)-3-[(2S,4S)-4-fluoro-2-[5-(3-methyl-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl)-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?
The canonical SMILES for methyl (3S)-3-[(2S,4S)-4-fluoro-2-[5-(3-methyl-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl)-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is COC(=O)C[C@H](C(=O)N1C[C@@H](F)C[C@H]1C1=Nc2ccc(-c3ccc(C)c4c3CC3CCC43)cc2C1)C(C)C.
What is the InChIKey of methyl (3S)-3-[(2S,4S)-4-fluoro-2-[5-(3-methyl-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl)-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?
The InChIKey is DPDKUHJKCUUJIE-UZCWUIARSA-N. The full InChI is InChI=1S/C32H37FN2O3/c1-17(2)25(15-30(36)38-4)32(37)35-16-22(33)14-29(35)28-13-21-11-19(7-10-27(21)34-28)23-8-5-18(3)31-24-9-6-20(24)12-26(23)31/h5,7-8,10-11,17,20,22,24-25,29H,6,9,12-16H2,1-4H3/t20?,22-,24?,25-,29-/m0/s1.
What are the key properties of methyl (3S)-3-[(2S,4S)-4-fluoro-2-[5-(3-methyl-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl)-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?
methyl (3S)-3-[(2S,4S)-4-fluoro-2-[5-(3-methyl-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl)-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate has a molecular weight of 516.66 g/mol, XLogP of 6.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[(2S,4S)-4-fluoro-2-[5-(3-methyl-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl)-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 159430411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).