methyl 1-(2,3-dihydroindole-1-carbonyl)-4-[2-(4-fluoro-N-(3-fluorophenyl)anilino)-2-oxoethyl]piperidine-4-carboxylate

C30H29F2N3O4 — CID 170355559

IUPACmethyl 1-(2,3-dihydroindole-1-carbonyl)-4-[2-(4-fluoro-N-(3-fluorophenyl)anilino)-2-oxoethyl]piperidine-4-carboxylate
SMILESCOC(=O)C1(CC(=O)N(c2ccc(F)cc2)c2cccc(F)c2)CCN(C(=O)N2CCc3ccccc32)CC1
InChIInChI=1S/C30H29F2N3O4/c1-39-28(37)30(14-17-33(18-15-30)29(38)34-16-13-21-5-2-3-8-26(21)34)20-27(36)35(24-11-9-22(31)10-12-24)25-7-4-6-23(32)19-25/h2-12,19H,13-18,20H2,1H3
InChIKeyVJOTUDMFZVVOQD-UHFFFAOYSA-N
MW533.58 g/mol
LogP5.46
Rot. Bonds5

About methyl 1-(2,3-dihydroindole-1-carbonyl)-4-[2-(4-fluoro-N-(3-fluorophenyl)anilino)-2-oxoethyl]piperidine-4-carboxylate

methyl 1-(2,3-dihydroindole-1-carbonyl)-4-[2-(4-fluoro-N-(3-fluorophenyl)anilino)-2-oxoethyl]piperidine-4-carboxylate (PubChem CID 170355559) has the molecular formula C30H29F2N3O4 and a molecular weight of 533.58 g/mol. Its IUPAC name is methyl 1-(2,3-dihydroindole-1-carbonyl)-4-[2-(4-fluoro-N-(3-fluorophenyl)anilino)-2-oxoethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2,3-dihydroindole-1-carbonyl)-4-[2-(4-fluoro-N-(3-fluorophenyl)anilino)-2-oxoethyl]piperidine-4-carboxylate
PubChem CID170355559
Molecular FormulaC30H29F2N3O4
Molecular Weight533.58 g/mol
Exact Mass533.21
IUPAC Namemethyl 1-(2,3-dihydroindole-1-carbonyl)-4-[2-(4-fluoro-N-(3-fluorophenyl)anilino)-2-oxoethyl]piperidine-4-carboxylate
SMILESCOC(=O)C1(CC(=O)N(c2ccc(F)cc2)c2cccc(F)c2)CCN(C(=O)N2CCc3ccccc32)CC1
InChIInChI=1S/C30H29F2N3O4/c1-39-28(37)30(14-17-33(18-15-30)29(38)34-16-13-21-5-2-3-8-26(21)34)20-27(36)35(24-11-9-22(31)10-12-24)25-7-4-6-23(32)19-25/h2-12,19H,13-18,20H2,1H3
InChIKeyVJOTUDMFZVVOQD-UHFFFAOYSA-N
XLogP5.46
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.58
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 1-(2,3-dihydroindole-1-carbonyl)-4-[2-(4-fluoro-N-(3-fluorophenyl)anilino)-2-oxoethyl]piperidine-4-carboxylate with MolForge

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Related Compounds

1-(5-fluoro-2,3-dihydroindole-1-carbonyl)-4-[2-[N-(oxan-4-yl)anilino]-2-oxoethyl]piperidine-4-carboxylic acid
CID 170355545
4-[2-(N-[(1S)-3,3-difluorocyclohexyl]anilino)-2-oxoethyl]-1-(2,3-dihydroindole-1-carbonyl)piperidine-4-carboxylic acid
CID 170414125
4-(2,2-difluoroethyl)-1-(2,3-dihydroindole-1-carbonyl)piperidine-4-carboxylic acid
CID 166266296
2,3-dihydroindol-1-yl-[4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl]methanone
CID 22390830
2,3-dihydroindol-1-yl-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]methanone
CID 22390855
N-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-N-(3-fluorophenyl)methanesulfonamide
CID 132654483
1-(2,3-dihydroindol-1-yl)-2-(4-fluorophenoxy)ethanone
CID 828891
N-[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-N-(3-fluorophenyl)acetamide
CID 113132426
methyl 5-fluoro-2,3-dihydroindole-1-carboxylate
CID 110713972
1-(2,3-dihydroindol-1-yl)-3-(3-fluoroanilino)propan-1-one
CID 109034782
2-(2,3-dihydroindol-1-yl)-N-(3-fluorophenyl)-2-oxoacetamide
CID 108531920
N-[2-(3-fluorophenyl)ethyl]-2,3-dihydroindole-1-carboxamide
CID 108901276

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2,3-dihydroindole-1-carbonyl)-4-[2-(4-fluoro-N-(3-fluorophenyl)anilino)-2-oxoethyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-(2,3-dihydroindole-1-carbonyl)-4-[2-(4-fluoro-N-(3-fluorophenyl)anilino)-2-oxoethyl]piperidine-4-carboxylate (CID 170355559) is methyl 1-(2,3-dihydroindole-1-carbonyl)-4-[2-(4-fluoro-N-(3-fluorophenyl)anilino)-2-oxoethyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(2,3-dihydroindole-1-carbonyl)-4-[2-(4-fluoro-N-(3-fluorophenyl)anilino)-2-oxoethyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-(2,3-dihydroindole-1-carbonyl)-4-[2-(4-fluoro-N-(3-fluorophenyl)anilino)-2-oxoethyl]piperidine-4-carboxylate is COC(=O)C1(CC(=O)N(c2ccc(F)cc2)c2cccc(F)c2)CCN(C(=O)N2CCc3ccccc32)CC1.
What is the InChIKey of methyl 1-(2,3-dihydroindole-1-carbonyl)-4-[2-(4-fluoro-N-(3-fluorophenyl)anilino)-2-oxoethyl]piperidine-4-carboxylate?
The InChIKey is VJOTUDMFZVVOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N3O4/c1-39-28(37)30(14-17-33(18-15-30)29(38)34-16-13-21-5-2-3-8-26(21)34)20-27(36)35(24-11-9-22(31)10-12-24)25-7-4-6-23(32)19-25/h2-12,19H,13-18,20H2,1H3.
What are the key properties of methyl 1-(2,3-dihydroindole-1-carbonyl)-4-[2-(4-fluoro-N-(3-fluorophenyl)anilino)-2-oxoethyl]piperidine-4-carboxylate?
methyl 1-(2,3-dihydroindole-1-carbonyl)-4-[2-(4-fluoro-N-(3-fluorophenyl)anilino)-2-oxoethyl]piperidine-4-carboxylate has a molecular weight of 533.58 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2,3-dihydroindole-1-carbonyl)-4-[2-(4-fluoro-N-(3-fluorophenyl)anilino)-2-oxoethyl]piperidine-4-carboxylate is sourced from PubChem (CID 170355559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).