1-[1-amino-6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;1-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione

C56H61Cl2F2N9O6 — CID 158310528

IUPAC1-[1-amino-6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;1-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione
SMILESC[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N3CCCC3)c[nH]c2cc1Cl.C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N3CCCC3)cn(N)c2cc1Cl
InChIInChI=1S/C28H31ClFN5O3.C28H30ClFN4O3/c1-17-14-34(18(2)13-33(17)15-19-5-7-20(30)8-6-19)27(37)22-11-21-23(16-35(31)25(21)12-24(22)29)26(36)28(38)32-9-3-4-10-32;1-17-15-34(18(2)14-33(17)16-19-5-7-20(30)8-6-19)27(36)22-11-21-23(13-31-25(21)12-24(22)29)26(35)28(37)32-9-3-4-10-32/h5-8,11-12,16-18H,3-4,9-10,13-15,31H2,1-2H3;5-8,11-13,17-18,31H,3-4,9-10,14-16H2,1-2H3/t2*17-,18+/m00/s1
InChIKeyGNPWVNPOOZWUAX-LRKRVMQJSA-N
MW1065.06 g/mol
LogP8.19
Rot. Bonds10

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

1-[1-amino-6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;1-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione (PubChem CID 158310528) has the molecular formula C56H61Cl2F2N9O6 and a molecular weight of 1065.06 g/mol. Its IUPAC name is 1-[1-amino-6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;1-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione.

Molecular Properties

Compound Name1-[1-amino-6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;1-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione
PubChem CID158310528
Molecular FormulaC56H61Cl2F2N9O6
Molecular Weight1065.06 g/mol
Exact Mass1063.41
IUPAC Name1-[1-amino-6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;1-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione
SMILESC[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N3CCCC3)c[nH]c2cc1Cl.C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N3CCCC3)cn(N)c2cc1Cl
InChIInChI=1S/C28H31ClFN5O3.C28H30ClFN4O3/c1-17-14-34(18(2)13-33(17)15-19-5-7-20(30)8-6-19)27(37)22-11-21-23(16-35(31)25(21)12-24(22)29)26(36)28(38)32-9-3-4-10-32;1-17-15-34(18(2)14-33(17)16-19-5-7-20(30)8-6-19)27(36)22-11-21-23(13-31-25(21)12-24(22)29)26(35)28(37)32-9-3-4-10-32/h5-8,11-12,16-18H,3-4,9-10,13-15,31H2,1-2H3;5-8,11-13,17-18,31H,3-4,9-10,14-16H2,1-2H3/t2*17-,18+/m00/s1
InChIKeyGNPWVNPOOZWUAX-LRKRVMQJSA-N
XLogP8.19
TPSA168.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001065.06
LogP ≤ 58.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[1-amino-6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;1-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-amino-6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;1-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione?
The IUPAC name of 1-[1-amino-6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;1-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione (CID 158310528) is 1-[1-amino-6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;1-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione.
What is the SMILES notation for 1-[1-amino-6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;1-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione?
The canonical SMILES for 1-[1-amino-6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;1-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione is C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N3CCCC3)c[nH]c2cc1Cl.C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N3CCCC3)cn(N)c2cc1Cl.
What is the InChIKey of 1-[1-amino-6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;1-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione?
The InChIKey is GNPWVNPOOZWUAX-LRKRVMQJSA-N. The full InChI is InChI=1S/C28H31ClFN5O3.C28H30ClFN4O3/c1-17-14-34(18(2)13-33(17)15-19-5-7-20(30)8-6-19)27(37)22-11-21-23(16-35(31)25(21)12-24(22)29)26(36)28(38)32-9-3-4-10-32;1-17-15-34(18(2)14-33(17)16-19-5-7-20(30)8-6-19)27(36)22-11-21-23(13-31-25(21)12-24(22)29)26(35)28(37)32-9-3-4-10-32/h5-8,11-12,16-18H,3-4,9-10,13-15,31H2,1-2H3;5-8,11-13,17-18,31H,3-4,9-10,14-16H2,1-2H3/t2*17-,18+/m00/s1.
What are the key properties of 1-[1-amino-6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;1-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione?
1-[1-amino-6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;1-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione has a molecular weight of 1065.06 g/mol, XLogP of 8.19, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-amino-6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;1-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione is sourced from PubChem (CID 158310528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).