1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-methylindole-3-carboxamide

C24H23ClF2N4O3 — CID 71009401

IUPAC1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-methylindole-3-carboxamide
SMILESCNC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc12
InChIInChI=1S/C24H23ClF2N4O3/c1-28-23(33)17-12-30(19-8-3-2-6-16(17)19)13-21(32)31-11-15(26)9-20(31)24(34)29-10-14-5-4-7-18(25)22(14)27/h2-8,12,15,20H,9-11,13H2,1H3,(H,28,33)(H,29,34)/t15-,20+/m1/s1
InChIKeyDTZALMPISSKQES-QRWLVFNGSA-N
MW488.92 g/mol
LogP3.05
Rot. Bonds6

About 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-methylindole-3-carboxamide

1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-methylindole-3-carboxamide (PubChem CID 71009401) has the molecular formula C24H23ClF2N4O3 and a molecular weight of 488.92 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-methylindole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-methylindole-3-carboxamide
PubChem CID71009401
Molecular FormulaC24H23ClF2N4O3
Molecular Weight488.92 g/mol
Exact Mass488.14
IUPAC Name1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-methylindole-3-carboxamide
SMILESCNC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc12
InChIInChI=1S/C24H23ClF2N4O3/c1-28-23(33)17-12-30(19-8-3-2-6-16(17)19)13-21(32)31-11-15(26)9-20(31)24(34)29-10-14-5-4-7-18(25)22(14)27/h2-8,12,15,20H,9-11,13H2,1H3,(H,28,33)(H,29,34)/t15-,20+/m1/s1
InChIKeyDTZALMPISSKQES-QRWLVFNGSA-N
XLogP3.05
TPSA83.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.92
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-methylindole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-methylindole-3-carboxamide (CID 71009401) is 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-methylindole-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-methylindole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-methylindole-3-carboxamide is CNC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc12.
What is the InChIKey of 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-methylindole-3-carboxamide?
The InChIKey is DTZALMPISSKQES-QRWLVFNGSA-N. The full InChI is InChI=1S/C24H23ClF2N4O3/c1-28-23(33)17-12-30(19-8-3-2-6-16(17)19)13-21(32)31-11-15(26)9-20(31)24(34)29-10-14-5-4-7-18(25)22(14)27/h2-8,12,15,20H,9-11,13H2,1H3,(H,28,33)(H,29,34)/t15-,20+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-methylindole-3-carboxamide?
1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-methylindole-3-carboxamide has a molecular weight of 488.92 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-methylindole-3-carboxamide is sourced from PubChem (CID 71009401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).