(2S)-1-[2-[3-acetyl-5-[(Z)-1,4-diiminobut-2-en-2-yl]indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]pyrrolidine-2-carboxamide

C33H29ClFN5O3 — CID 118346650

IUPAC(2S)-1-[2-[3-acetyl-5-[(Z)-1,4-diiminobut-2-en-2-yl]indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C/C=C(\C=N\[H])c1ccc2c(c1)c(C(C)=O)cn2CC(=O)N1CCC[C@H]1C(=O)Nc1cccc(-c2ccccc2Cl)c1F
InChIInChI=1S/C33H29ClFN5O3/c1-20(41)26-18-39(29-12-11-21(16-25(26)29)22(17-37)13-14-36)19-31(42)40-15-5-10-30(40)33(43)38-28-9-4-7-24(32(28)35)23-6-2-3-8-27(23)34/h2-4,6-9,11-14,16-18,30,36-37H,5,10,15,19H2,1H3,(H,38,43)/b22-13+,36-14+,37-17+/t30-/m0/s1
InChIKeyUYAYYSVWFRWZGU-PINWZXQLSA-N
MW598.08 g/mol
LogP6.62
Rot. Bonds9

About (2S)-1-[2-[3-acetyl-5-[(Z)-1,4-diiminobut-2-en-2-yl]indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]pyrrolidine-2-carboxamide

(2S)-1-[2-[3-acetyl-5-[(Z)-1,4-diiminobut-2-en-2-yl]indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]pyrrolidine-2-carboxamide (PubChem CID 118346650) has the molecular formula C33H29ClFN5O3 and a molecular weight of 598.08 g/mol. Its IUPAC name is (2S)-1-[2-[3-acetyl-5-[(Z)-1,4-diiminobut-2-en-2-yl]indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-[3-acetyl-5-[(Z)-1,4-diiminobut-2-en-2-yl]indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]pyrrolidine-2-carboxamide
PubChem CID118346650
Molecular FormulaC33H29ClFN5O3
Molecular Weight598.08 g/mol
Exact Mass597.19
IUPAC Name(2S)-1-[2-[3-acetyl-5-[(Z)-1,4-diiminobut-2-en-2-yl]indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C/C=C(\C=N\[H])c1ccc2c(c1)c(C(C)=O)cn2CC(=O)N1CCC[C@H]1C(=O)Nc1cccc(-c2ccccc2Cl)c1F
InChIInChI=1S/C33H29ClFN5O3/c1-20(41)26-18-39(29-12-11-21(16-25(26)29)22(17-37)13-14-36)19-31(42)40-15-5-10-30(40)33(43)38-28-9-4-7-24(32(28)35)23-6-2-3-8-27(23)34/h2-4,6-9,11-14,16-18,30,36-37H,5,10,15,19H2,1H3,(H,38,43)/b22-13+,36-14+,37-17+/t30-/m0/s1
InChIKeyUYAYYSVWFRWZGU-PINWZXQLSA-N
XLogP6.62
TPSA119.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.08
LogP ≤ 56.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[3-acetyl-5-[(Z)-1,4-diiminobut-2-en-2-yl]indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-[3-acetyl-5-[(Z)-1,4-diiminobut-2-en-2-yl]indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]pyrrolidine-2-carboxamide (CID 118346650) is (2S)-1-[2-[3-acetyl-5-[(Z)-1,4-diiminobut-2-en-2-yl]indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-[3-acetyl-5-[(Z)-1,4-diiminobut-2-en-2-yl]indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-[3-acetyl-5-[(Z)-1,4-diiminobut-2-en-2-yl]indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]pyrrolidine-2-carboxamide is [H]/N=C/C=C(\C=N\[H])c1ccc2c(c1)c(C(C)=O)cn2CC(=O)N1CCC[C@H]1C(=O)Nc1cccc(-c2ccccc2Cl)c1F.
What is the InChIKey of (2S)-1-[2-[3-acetyl-5-[(Z)-1,4-diiminobut-2-en-2-yl]indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]pyrrolidine-2-carboxamide?
The InChIKey is UYAYYSVWFRWZGU-PINWZXQLSA-N. The full InChI is InChI=1S/C33H29ClFN5O3/c1-20(41)26-18-39(29-12-11-21(16-25(26)29)22(17-37)13-14-36)19-31(42)40-15-5-10-30(40)33(43)38-28-9-4-7-24(32(28)35)23-6-2-3-8-27(23)34/h2-4,6-9,11-14,16-18,30,36-37H,5,10,15,19H2,1H3,(H,38,43)/b22-13+,36-14+,37-17+/t30-/m0/s1.
What are the key properties of (2S)-1-[2-[3-acetyl-5-[(Z)-1,4-diiminobut-2-en-2-yl]indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]pyrrolidine-2-carboxamide?
(2S)-1-[2-[3-acetyl-5-[(Z)-1,4-diiminobut-2-en-2-yl]indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]pyrrolidine-2-carboxamide has a molecular weight of 598.08 g/mol, XLogP of 6.62, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[3-acetyl-5-[(Z)-1,4-diiminobut-2-en-2-yl]indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118346650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).