1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-methoxyindole-3-carboxamide

C24H23ClF2N4O4 — CID 71009625

IUPAC1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-methoxyindole-3-carboxamide
SMILESCOc1ccc2c(C(N)=O)cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)NCc3cccc(Cl)c3F)c2c1
InChIInChI=1S/C24H23ClF2N4O4/c1-35-15-5-6-16-17(23(28)33)11-30(19(16)8-15)12-21(32)31-10-14(26)7-20(31)24(34)29-9-13-3-2-4-18(25)22(13)27/h2-6,8,11,14,20H,7,9-10,12H2,1H3,(H2,28,33)(H,29,34)/t14-,20+/m1/s1
InChIKeyKYBVYBRCNCXRSL-VLIAUNLRSA-N
MW504.92 g/mol
LogP2.80
Rot. Bonds7

About 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-methoxyindole-3-carboxamide

1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-methoxyindole-3-carboxamide (PubChem CID 71009625) has the molecular formula C24H23ClF2N4O4 and a molecular weight of 504.92 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-methoxyindole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-methoxyindole-3-carboxamide
PubChem CID71009625
Molecular FormulaC24H23ClF2N4O4
Molecular Weight504.92 g/mol
Exact Mass504.14
IUPAC Name1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-methoxyindole-3-carboxamide
SMILESCOc1ccc2c(C(N)=O)cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)NCc3cccc(Cl)c3F)c2c1
InChIInChI=1S/C24H23ClF2N4O4/c1-35-15-5-6-16-17(23(28)33)11-30(19(16)8-15)12-21(32)31-10-14(26)7-20(31)24(34)29-9-13-3-2-4-18(25)22(13)27/h2-6,8,11,14,20H,7,9-10,12H2,1H3,(H2,28,33)(H,29,34)/t14-,20+/m1/s1
InChIKeyKYBVYBRCNCXRSL-VLIAUNLRSA-N
XLogP2.80
TPSA106.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.92
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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]-6-methoxyindole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-methoxyindole-3-carboxamide (CID 71009625) is 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-methoxyindole-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-methoxyindole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-methoxyindole-3-carboxamide is COc1ccc2c(C(N)=O)cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)NCc3cccc(Cl)c3F)c2c1.
What is the InChIKey of 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-methoxyindole-3-carboxamide?
The InChIKey is KYBVYBRCNCXRSL-VLIAUNLRSA-N. The full InChI is InChI=1S/C24H23ClF2N4O4/c1-35-15-5-6-16-17(23(28)33)11-30(19(16)8-15)12-21(32)31-10-14(26)7-20(31)24(34)29-9-13-3-2-4-18(25)22(13)27/h2-6,8,11,14,20H,7,9-10,12H2,1H3,(H2,28,33)(H,29,34)/t14-,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]-6-methoxyindole-3-carboxamide?
1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-methoxyindole-3-carboxamide has a molecular weight of 504.92 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 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]-6-methoxyindole-3-carboxamide is sourced from PubChem (CID 71009625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).