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

C28H30ClFN4O4 — CID 21100621

IUPAC1-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-indol-3-yl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethane-1,2-dione
SMILESC[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N3CC[C@H](O)C3)c[nH]c2cc1Cl
InChIInChI=1S/C28H30ClFN4O4/c1-16-13-34(17(2)12-33(16)14-18-3-5-19(30)6-4-18)27(37)22-9-21-23(11-31-25(21)10-24(22)29)26(36)28(38)32-8-7-20(35)15-32/h3-6,9-11,16-17,20,31,35H,7-8,12-15H2,1-2H3/t16-,17+,20-/m0/s1
InChIKeyBCWXRENKIOLGAO-QKLQHJQFSA-N
MW541.02 g/mol
LogP3.47
Rot. Bonds5

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

1-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-indol-3-yl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethane-1,2-dione (PubChem CID 21100621) has the molecular formula C28H30ClFN4O4 and a molecular weight of 541.02 g/mol. Its IUPAC name is 1-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-indol-3-yl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-indol-3-yl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethane-1,2-dione
PubChem CID21100621
Molecular FormulaC28H30ClFN4O4
Molecular Weight541.02 g/mol
Exact Mass540.19
IUPAC Name1-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-indol-3-yl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethane-1,2-dione
SMILESC[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N3CC[C@H](O)C3)c[nH]c2cc1Cl
InChIInChI=1S/C28H30ClFN4O4/c1-16-13-34(17(2)12-33(16)14-18-3-5-19(30)6-4-18)27(37)22-9-21-23(11-31-25(21)10-24(22)29)26(36)28(38)32-8-7-20(35)15-32/h3-6,9-11,16-17,20,31,35H,7-8,12-15H2,1-2H3/t16-,17+,20-/m0/s1
InChIKeyBCWXRENKIOLGAO-QKLQHJQFSA-N
XLogP3.47
TPSA96.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.02
LogP ≤ 53.47
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,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-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,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-indol-3-yl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethane-1,2-dione (CID 21100621) is 1-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-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,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-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,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-indol-3-yl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethane-1,2-dione is C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N3CC[C@H](O)C3)c[nH]c2cc1Cl.
What is the InChIKey of 1-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-indol-3-yl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethane-1,2-dione?
The InChIKey is BCWXRENKIOLGAO-QKLQHJQFSA-N. The full InChI is InChI=1S/C28H30ClFN4O4/c1-16-13-34(17(2)12-33(16)14-18-3-5-19(30)6-4-18)27(37)22-9-21-23(11-31-25(21)10-24(22)29)26(36)28(38)32-8-7-20(35)15-32/h3-6,9-11,16-17,20,31,35H,7-8,12-15H2,1-2H3/t16-,17+,20-/m0/s1.
What are the key properties of 1-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-indol-3-yl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethane-1,2-dione?
1-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-indol-3-yl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethane-1,2-dione has a molecular weight of 541.02 g/mol, XLogP of 3.47, 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,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-indol-3-yl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 21100621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).