(2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]-4,4-dimethoxypyrrolidine-1,2-dicarboxamide

C24H25ClFN5O5 — CID 89216505

IUPAC(2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]-4,4-dimethoxypyrrolidine-1,2-dicarboxamide
SMILESCOC1(OC)C[C@@H](C(=O)NCc2cccc(Cl)c2F)N(C(=O)Nc2cn(C(N)=O)c3ccccc23)C1
InChIInChI=1S/C24H25ClFN5O5/c1-35-24(36-2)10-19(21(32)28-11-14-6-5-8-16(25)20(14)26)31(13-24)23(34)29-17-12-30(22(27)33)18-9-4-3-7-15(17)18/h3-9,12,19H,10-11,13H2,1-2H3,(H2,27,33)(H,28,32)(H,29,34)/t19-/m0/s1
InChIKeyQLOHYIUOSHXRRB-IBGZPJMESA-N
MW517.95 g/mol
LogP3.27
Rot. Bonds6

About (2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]-4,4-dimethoxypyrrolidine-1,2-dicarboxamide

(2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]-4,4-dimethoxypyrrolidine-1,2-dicarboxamide (PubChem CID 89216505) has the molecular formula C24H25ClFN5O5 and a molecular weight of 517.95 g/mol. Its IUPAC name is (2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]-4,4-dimethoxypyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]-4,4-dimethoxypyrrolidine-1,2-dicarboxamide
PubChem CID89216505
Molecular FormulaC24H25ClFN5O5
Molecular Weight517.95 g/mol
Exact Mass517.15
IUPAC Name(2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]-4,4-dimethoxypyrrolidine-1,2-dicarboxamide
SMILESCOC1(OC)C[C@@H](C(=O)NCc2cccc(Cl)c2F)N(C(=O)Nc2cn(C(N)=O)c3ccccc23)C1
InChIInChI=1S/C24H25ClFN5O5/c1-35-24(36-2)10-19(21(32)28-11-14-6-5-8-16(25)20(14)26)31(13-24)23(34)29-17-12-30(22(27)33)18-9-4-3-7-15(17)18/h3-9,12,19H,10-11,13H2,1-2H3,(H2,27,33)(H,28,32)(H,29,34)/t19-/m0/s1
InChIKeyQLOHYIUOSHXRRB-IBGZPJMESA-N
XLogP3.27
TPSA127.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.95
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]-4,4-dimethoxypyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]-4,4-dimethoxypyrrolidine-1,2-dicarboxamide (CID 89216505) is (2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]-4,4-dimethoxypyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]-4,4-dimethoxypyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]-4,4-dimethoxypyrrolidine-1,2-dicarboxamide is COC1(OC)C[C@@H](C(=O)NCc2cccc(Cl)c2F)N(C(=O)Nc2cn(C(N)=O)c3ccccc23)C1.
What is the InChIKey of (2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]-4,4-dimethoxypyrrolidine-1,2-dicarboxamide?
The InChIKey is QLOHYIUOSHXRRB-IBGZPJMESA-N. The full InChI is InChI=1S/C24H25ClFN5O5/c1-35-24(36-2)10-19(21(32)28-11-14-6-5-8-16(25)20(14)26)31(13-24)23(34)29-17-12-30(22(27)33)18-9-4-3-7-15(17)18/h3-9,12,19H,10-11,13H2,1-2H3,(H2,27,33)(H,28,32)(H,29,34)/t19-/m0/s1.
What are the key properties of (2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]-4,4-dimethoxypyrrolidine-1,2-dicarboxamide?
(2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]-4,4-dimethoxypyrrolidine-1,2-dicarboxamide has a molecular weight of 517.95 g/mol, XLogP of 3.27, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]-4,4-dimethoxypyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 89216505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).