tert-butyl 4-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-3-(1H-indol-3-yl)-4-oxobutanoate

C29H31ClF2N2O4 — CID 158710732

IUPACtert-butyl 4-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-3-(1H-indol-3-yl)-4-oxobutanoate
SMILESCC(C)(C)OC(=O)CC(C(=O)N1C[C@H](F)C[C@H]1C(=O)CCc1cccc(Cl)c1F)c1c[nH]c2ccccc12
InChIInChI=1S/C29H31ClF2N2O4/c1-29(2,3)38-26(36)14-20(21-15-33-23-10-5-4-8-19(21)23)28(37)34-16-18(31)13-24(34)25(35)12-11-17-7-6-9-22(30)27(17)32/h4-10,15,18,20,24,33H,11-14,16H2,1-3H3/t18-,20?,24+/m1/s1
InChIKeyIIRKMPSOSKLXGX-NMCUHEFASA-N
MW545.03 g/mol
LogP5.92
Rot. Bonds8

About tert-butyl 4-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-3-(1H-indol-3-yl)-4-oxobutanoate

tert-butyl 4-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-3-(1H-indol-3-yl)-4-oxobutanoate (PubChem CID 158710732) has the molecular formula C29H31ClF2N2O4 and a molecular weight of 545.03 g/mol. Its IUPAC name is tert-butyl 4-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-3-(1H-indol-3-yl)-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-3-(1H-indol-3-yl)-4-oxobutanoate
PubChem CID158710732
Molecular FormulaC29H31ClF2N2O4
Molecular Weight545.03 g/mol
Exact Mass544.19
IUPAC Nametert-butyl 4-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-3-(1H-indol-3-yl)-4-oxobutanoate
SMILESCC(C)(C)OC(=O)CC(C(=O)N1C[C@H](F)C[C@H]1C(=O)CCc1cccc(Cl)c1F)c1c[nH]c2ccccc12
InChIInChI=1S/C29H31ClF2N2O4/c1-29(2,3)38-26(36)14-20(21-15-33-23-10-5-4-8-19(21)23)28(37)34-16-18(31)13-24(34)25(35)12-11-17-7-6-9-22(30)27(17)32/h4-10,15,18,20,24,33H,11-14,16H2,1-3H3/t18-,20?,24+/m1/s1
InChIKeyIIRKMPSOSKLXGX-NMCUHEFASA-N
XLogP5.92
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.03
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-3-(1H-indol-3-yl)-4-oxobutanoate with MolForge

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Related Compounds

tert-butyl (2S)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-methylidenepyrrolidine-1-carboxylate
CID 157399744
1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxamide
CID 148885706
2-(1H-indol-3-yl)-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid
CID 152857532
1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methoxyindole-3-carboxamide
CID 159467946
1-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 121416136
3-[3-acetyl-1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]prop-2-ynoic acid
CID 158535883
1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindazole-3-carboxamide
CID 149135297
1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2,2-dimethylpropanoylamino)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide
CID 147503864
3-[3-[(2S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-oxopropyl]-5-chloro-4-fluorobenzoic acid
CID 160966203
(4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-methylpyrrolidine-2-carboxamide
CID 144912516
(2S,4R)-1-[2-(3-acetylindol-1-yl)propanoyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 118323454
3-[[(2S,4S)-4-amino-2-[3-(3-chloro-2-fluorophenyl)propanoyl]pyrrolidine-1-carbonyl]amino]indole-1-carboxamide
CID 157227470

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-3-(1H-indol-3-yl)-4-oxobutanoate?
The IUPAC name of tert-butyl 4-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-3-(1H-indol-3-yl)-4-oxobutanoate (CID 158710732) is tert-butyl 4-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-3-(1H-indol-3-yl)-4-oxobutanoate.
What is the SMILES notation for tert-butyl 4-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-3-(1H-indol-3-yl)-4-oxobutanoate?
The canonical SMILES for tert-butyl 4-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-3-(1H-indol-3-yl)-4-oxobutanoate is CC(C)(C)OC(=O)CC(C(=O)N1C[C@H](F)C[C@H]1C(=O)CCc1cccc(Cl)c1F)c1c[nH]c2ccccc12.
What is the InChIKey of tert-butyl 4-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-3-(1H-indol-3-yl)-4-oxobutanoate?
The InChIKey is IIRKMPSOSKLXGX-NMCUHEFASA-N. The full InChI is InChI=1S/C29H31ClF2N2O4/c1-29(2,3)38-26(36)14-20(21-15-33-23-10-5-4-8-19(21)23)28(37)34-16-18(31)13-24(34)25(35)12-11-17-7-6-9-22(30)27(17)32/h4-10,15,18,20,24,33H,11-14,16H2,1-3H3/t18-,20?,24+/m1/s1.
What are the key properties of tert-butyl 4-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-3-(1H-indol-3-yl)-4-oxobutanoate?
tert-butyl 4-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-3-(1H-indol-3-yl)-4-oxobutanoate has a molecular weight of 545.03 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-3-(1H-indol-3-yl)-4-oxobutanoate is sourced from PubChem (CID 158710732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).