1-[6-chloro-5-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]-1H-indol-3-yl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethane-1,2-dione

C27H28ClFN4O4 — CID 58863512

IUPAC1-[6-chloro-5-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]-1H-indol-3-yl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethane-1,2-dione
SMILESC[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)c1cc2c(C(=O)C(=O)N3CC[C@H](O)C3)c[nH]c2cc1Cl
InChIInChI=1S/C27H28ClFN4O4/c1-16-13-31(14-17-2-4-18(29)5-3-17)8-9-33(16)26(36)21-10-20-22(12-30-24(20)11-23(21)28)25(35)27(37)32-7-6-19(34)15-32/h2-5,10-12,16,19,30,34H,6-9,13-15H2,1H3/t16-,19+/m1/s1
InChIKeyHVKGMDYMCDQNGX-APWZRJJASA-N
MW527.00 g/mol
LogP3.08
Rot. Bonds5

About 1-[6-chloro-5-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]-1H-indol-3-yl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethane-1,2-dione

1-[6-chloro-5-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]-1H-indol-3-yl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethane-1,2-dione (PubChem CID 58863512) has the molecular formula C27H28ClFN4O4 and a molecular weight of 527.00 g/mol. Its IUPAC name is 1-[6-chloro-5-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]-1H-indol-3-yl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[6-chloro-5-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]-1H-indol-3-yl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethane-1,2-dione
PubChem CID58863512
Molecular FormulaC27H28ClFN4O4
Molecular Weight527.00 g/mol
Exact Mass526.18
IUPAC Name1-[6-chloro-5-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]-1H-indol-3-yl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethane-1,2-dione
SMILESC[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)c1cc2c(C(=O)C(=O)N3CC[C@H](O)C3)c[nH]c2cc1Cl
InChIInChI=1S/C27H28ClFN4O4/c1-16-13-31(14-17-2-4-18(29)5-3-17)8-9-33(16)26(36)21-10-20-22(12-30-24(20)11-23(21)28)25(35)27(37)32-7-6-19(34)15-32/h2-5,10-12,16,19,30,34H,6-9,13-15H2,1H3/t16-,19+/m1/s1
InChIKeyHVKGMDYMCDQNGX-APWZRJJASA-N
XLogP3.08
TPSA96.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.00
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-5-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]-1H-indol-3-yl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethane-1,2-dione?
The IUPAC name of 1-[6-chloro-5-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]-1H-indol-3-yl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethane-1,2-dione (CID 58863512) is 1-[6-chloro-5-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]-1H-indol-3-yl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethane-1,2-dione.
What is the SMILES notation for 1-[6-chloro-5-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]-1H-indol-3-yl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethane-1,2-dione?
The canonical SMILES for 1-[6-chloro-5-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]-1H-indol-3-yl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethane-1,2-dione is C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)c1cc2c(C(=O)C(=O)N3CC[C@H](O)C3)c[nH]c2cc1Cl.
What is the InChIKey of 1-[6-chloro-5-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]-1H-indol-3-yl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethane-1,2-dione?
The InChIKey is HVKGMDYMCDQNGX-APWZRJJASA-N. The full InChI is InChI=1S/C27H28ClFN4O4/c1-16-13-31(14-17-2-4-18(29)5-3-17)8-9-33(16)26(36)21-10-20-22(12-30-24(20)11-23(21)28)25(35)27(37)32-7-6-19(34)15-32/h2-5,10-12,16,19,30,34H,6-9,13-15H2,1H3/t16-,19+/m1/s1.
What are the key properties of 1-[6-chloro-5-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]-1H-indol-3-yl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethane-1,2-dione?
1-[6-chloro-5-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]-1H-indol-3-yl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethane-1,2-dione has a molecular weight of 527.00 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-5-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]-1H-indol-3-yl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 58863512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).