1-[5-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]-2,3-dihydroindol-1-yl]prop-2-en-1-one;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;1-prop-2-enoyl-2,3-dihydroindole-5-carboxylic acid

C42H44Cl2N8O5 — CID 169425538

IUPAC1-[5-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]-2,3-dihydroindol-1-yl]prop-2-en-1-one;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;1-prop-2-enoyl-2,3-dihydroindole-5-carboxylic acid
SMILESC=CC(=O)N1CCc2cc(C(=O)N3CC[C@@H](Cc4ncc(Cl)cn4)C3)ccc21.C=CC(=O)N1CCc2cc(C(=O)O)ccc21.Clc1cnc(C[C@@H]2CCNC2)nc1
InChIInChI=1S/C21H21ClN4O2.C12H11NO3.C9H12ClN3/c1-2-20(27)26-8-6-15-10-16(3-4-18(15)26)21(28)25-7-5-14(13-25)9-19-23-11-17(22)12-24-19;1-2-11(14)13-6-5-8-7-9(12(15)16)3-4-10(8)13;10-8-5-12-9(13-6-8)3-7-1-2-11-4-7/h2-4,10-12,14H,1,5-9,13H2;2-4,7H,1,5-6H2,(H,15,16);5-7,11H,1-4H2/t14-;;7-/m0.0/s1
InChIKeyGUSFZGPRKDHGAC-JOCDTGDKSA-N
MW811.77 g/mol
LogP5.65
Rot. Bonds8

About 1-[5-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]-2,3-dihydroindol-1-yl]prop-2-en-1-one;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;1-prop-2-enoyl-2,3-dihydroindole-5-carboxylic acid

1-[5-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]-2,3-dihydroindol-1-yl]prop-2-en-1-one;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;1-prop-2-enoyl-2,3-dihydroindole-5-carboxylic acid (PubChem CID 169425538) has the molecular formula C42H44Cl2N8O5 and a molecular weight of 811.77 g/mol. Its IUPAC name is 1-[5-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]-2,3-dihydroindol-1-yl]prop-2-en-1-one;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;1-prop-2-enoyl-2,3-dihydroindole-5-carboxylic acid.

Molecular Properties

Compound Name1-[5-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]-2,3-dihydroindol-1-yl]prop-2-en-1-one;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;1-prop-2-enoyl-2,3-dihydroindole-5-carboxylic acid
PubChem CID169425538
Molecular FormulaC42H44Cl2N8O5
Molecular Weight811.77 g/mol
Exact Mass810.28
IUPAC Name1-[5-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]-2,3-dihydroindol-1-yl]prop-2-en-1-one;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;1-prop-2-enoyl-2,3-dihydroindole-5-carboxylic acid
SMILESC=CC(=O)N1CCc2cc(C(=O)N3CC[C@@H](Cc4ncc(Cl)cn4)C3)ccc21.C=CC(=O)N1CCc2cc(C(=O)O)ccc21.Clc1cnc(C[C@@H]2CCNC2)nc1
InChIInChI=1S/C21H21ClN4O2.C12H11NO3.C9H12ClN3/c1-2-20(27)26-8-6-15-10-16(3-4-18(15)26)21(28)25-7-5-14(13-25)9-19-23-11-17(22)12-24-19;1-2-11(14)13-6-5-8-7-9(12(15)16)3-4-10(8)13;10-8-5-12-9(13-6-8)3-7-1-2-11-4-7/h2-4,10-12,14H,1,5-9,13H2;2-4,7H,1,5-6H2,(H,15,16);5-7,11H,1-4H2/t14-;;7-/m0.0/s1
InChIKeyGUSFZGPRKDHGAC-JOCDTGDKSA-N
XLogP5.65
TPSA161.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.77
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[5-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]-2,3-dihydroindol-1-yl]prop-2-en-1-one;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;1-prop-2-enoyl-2,3-dihydroindole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]-2,3-dihydroindol-1-yl]prop-2-en-1-one;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;1-prop-2-enoyl-2,3-dihydroindole-5-carboxylic acid?
The IUPAC name of 1-[5-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]-2,3-dihydroindol-1-yl]prop-2-en-1-one;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;1-prop-2-enoyl-2,3-dihydroindole-5-carboxylic acid (CID 169425538) is 1-[5-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]-2,3-dihydroindol-1-yl]prop-2-en-1-one;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;1-prop-2-enoyl-2,3-dihydroindole-5-carboxylic acid.
What is the SMILES notation for 1-[5-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]-2,3-dihydroindol-1-yl]prop-2-en-1-one;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;1-prop-2-enoyl-2,3-dihydroindole-5-carboxylic acid?
The canonical SMILES for 1-[5-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]-2,3-dihydroindol-1-yl]prop-2-en-1-one;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;1-prop-2-enoyl-2,3-dihydroindole-5-carboxylic acid is C=CC(=O)N1CCc2cc(C(=O)N3CC[C@@H](Cc4ncc(Cl)cn4)C3)ccc21.C=CC(=O)N1CCc2cc(C(=O)O)ccc21.Clc1cnc(C[C@@H]2CCNC2)nc1.
What is the InChIKey of 1-[5-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]-2,3-dihydroindol-1-yl]prop-2-en-1-one;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;1-prop-2-enoyl-2,3-dihydroindole-5-carboxylic acid?
The InChIKey is GUSFZGPRKDHGAC-JOCDTGDKSA-N. The full InChI is InChI=1S/C21H21ClN4O2.C12H11NO3.C9H12ClN3/c1-2-20(27)26-8-6-15-10-16(3-4-18(15)26)21(28)25-7-5-14(13-25)9-19-23-11-17(22)12-24-19;1-2-11(14)13-6-5-8-7-9(12(15)16)3-4-10(8)13;10-8-5-12-9(13-6-8)3-7-1-2-11-4-7/h2-4,10-12,14H,1,5-9,13H2;2-4,7H,1,5-6H2,(H,15,16);5-7,11H,1-4H2/t14-;;7-/m0.0/s1.
What are the key properties of 1-[5-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]-2,3-dihydroindol-1-yl]prop-2-en-1-one;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;1-prop-2-enoyl-2,3-dihydroindole-5-carboxylic acid?
1-[5-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]-2,3-dihydroindol-1-yl]prop-2-en-1-one;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;1-prop-2-enoyl-2,3-dihydroindole-5-carboxylic acid has a molecular weight of 811.77 g/mol, XLogP of 5.65, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]-2,3-dihydroindol-1-yl]prop-2-en-1-one;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;1-prop-2-enoyl-2,3-dihydroindole-5-carboxylic acid is sourced from PubChem (CID 169425538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).