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

C25H26ClFN6O3 — CID 130322772

IUPAC(2S,4S)-1-N-(1-carbamoylindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]-4-(dimethylamino)-3-methylidenepyrrolidine-1,2-dicarboxamide
SMILESC=C1[C@@H](C(=O)NCc2cccc(Cl)c2F)N(C(=O)Nc2cn(C(N)=O)c3ccccc23)C[C@H]1N(C)C
InChIInChI=1S/C25H26ClFN6O3/c1-14-20(31(2)3)13-33(22(14)23(34)29-11-15-7-6-9-17(26)21(15)27)25(36)30-18-12-32(24(28)35)19-10-5-4-8-16(18)19/h4-10,12,20,22H,1,11,13H2,2-3H3,(H2,28,35)(H,29,34)(H,30,36)/t20-,22+/m1/s1
InChIKeyWINXXCXJZMDZKV-IRLDBZIGSA-N
MW512.97 g/mol
LogP3.38
Rot. Bonds5

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

(2S,4S)-1-N-(1-carbamoylindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]-4-(dimethylamino)-3-methylidenepyrrolidine-1,2-dicarboxamide (PubChem CID 130322772) has the molecular formula C25H26ClFN6O3 and a molecular weight of 512.97 g/mol. Its IUPAC name is (2S,4S)-1-N-(1-carbamoylindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]-4-(dimethylamino)-3-methylidenepyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S,4S)-1-N-(1-carbamoylindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]-4-(dimethylamino)-3-methylidenepyrrolidine-1,2-dicarboxamide
PubChem CID130322772
Molecular FormulaC25H26ClFN6O3
Molecular Weight512.97 g/mol
Exact Mass512.17
IUPAC Name(2S,4S)-1-N-(1-carbamoylindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]-4-(dimethylamino)-3-methylidenepyrrolidine-1,2-dicarboxamide
SMILESC=C1[C@@H](C(=O)NCc2cccc(Cl)c2F)N(C(=O)Nc2cn(C(N)=O)c3ccccc23)C[C@H]1N(C)C
InChIInChI=1S/C25H26ClFN6O3/c1-14-20(31(2)3)13-33(22(14)23(34)29-11-15-7-6-9-17(26)21(15)27)25(36)30-18-12-32(24(28)35)19-10-5-4-8-16(18)19/h4-10,12,20,22H,1,11,13H2,2-3H3,(H2,28,35)(H,29,34)(H,30,36)/t20-,22+/m1/s1
InChIKeyWINXXCXJZMDZKV-IRLDBZIGSA-N
XLogP3.38
TPSA112.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.97
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-N-(1-carbamoylindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]-4-(dimethylamino)-3-methylidenepyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2S,4S)-1-N-(1-carbamoylindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]-4-(dimethylamino)-3-methylidenepyrrolidine-1,2-dicarboxamide (CID 130322772) is (2S,4S)-1-N-(1-carbamoylindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]-4-(dimethylamino)-3-methylidenepyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2S,4S)-1-N-(1-carbamoylindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]-4-(dimethylamino)-3-methylidenepyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2S,4S)-1-N-(1-carbamoylindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]-4-(dimethylamino)-3-methylidenepyrrolidine-1,2-dicarboxamide is C=C1[C@@H](C(=O)NCc2cccc(Cl)c2F)N(C(=O)Nc2cn(C(N)=O)c3ccccc23)C[C@H]1N(C)C.
What is the InChIKey of (2S,4S)-1-N-(1-carbamoylindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]-4-(dimethylamino)-3-methylidenepyrrolidine-1,2-dicarboxamide?
The InChIKey is WINXXCXJZMDZKV-IRLDBZIGSA-N. The full InChI is InChI=1S/C25H26ClFN6O3/c1-14-20(31(2)3)13-33(22(14)23(34)29-11-15-7-6-9-17(26)21(15)27)25(36)30-18-12-32(24(28)35)19-10-5-4-8-16(18)19/h4-10,12,20,22H,1,11,13H2,2-3H3,(H2,28,35)(H,29,34)(H,30,36)/t20-,22+/m1/s1.
What are the key properties of (2S,4S)-1-N-(1-carbamoylindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]-4-(dimethylamino)-3-methylidenepyrrolidine-1,2-dicarboxamide?
(2S,4S)-1-N-(1-carbamoylindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]-4-(dimethylamino)-3-methylidenepyrrolidine-1,2-dicarboxamide has a molecular weight of 512.97 g/mol, XLogP of 3.38, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-N-(1-carbamoylindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]-4-(dimethylamino)-3-methylidenepyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 130322772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).