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

C29H33FN4O4 — CID 21100602

IUPAC1-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione
SMILESCOc1cc2[nH]cc(C(=O)C(=O)N3CCCC3)c2cc1C(=O)N1C[C@H](C)N(Cc2ccc(F)cc2)C[C@H]1C
InChIInChI=1S/C29H33FN4O4/c1-18-16-34(19(2)15-33(18)17-20-6-8-21(30)9-7-20)28(36)23-12-22-24(14-31-25(22)13-26(23)38-3)27(35)29(37)32-10-4-5-11-32/h6-9,12-14,18-19,31H,4-5,10-11,15-17H2,1-3H3/t18-,19+/m0/s1
InChIKeyACPALUYEIWMDAY-RBUKOAKNSA-N
MW520.61 g/mol
LogP3.86
Rot. Bonds6

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

1-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione (PubChem CID 21100602) has the molecular formula C29H33FN4O4 and a molecular weight of 520.61 g/mol. Its IUPAC name is 1-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione.

Molecular Properties

Compound Name1-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione
PubChem CID21100602
Molecular FormulaC29H33FN4O4
Molecular Weight520.61 g/mol
Exact Mass520.25
IUPAC Name1-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione
SMILESCOc1cc2[nH]cc(C(=O)C(=O)N3CCCC3)c2cc1C(=O)N1C[C@H](C)N(Cc2ccc(F)cc2)C[C@H]1C
InChIInChI=1S/C29H33FN4O4/c1-18-16-34(19(2)15-33(18)17-20-6-8-21(30)9-7-20)28(36)23-12-22-24(14-31-25(22)13-26(23)38-3)27(35)29(37)32-10-4-5-11-32/h6-9,12-14,18-19,31H,4-5,10-11,15-17H2,1-3H3/t18-,19+/m0/s1
InChIKeyACPALUYEIWMDAY-RBUKOAKNSA-N
XLogP3.86
TPSA85.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.61
LogP ≤ 53.86
H-Bond Donors ≤ 51
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-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione?
The IUPAC name of 1-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione (CID 21100602) is 1-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione.
What is the SMILES notation for 1-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione?
The canonical SMILES for 1-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione is COc1cc2[nH]cc(C(=O)C(=O)N3CCCC3)c2cc1C(=O)N1C[C@H](C)N(Cc2ccc(F)cc2)C[C@H]1C.
What is the InChIKey of 1-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione?
The InChIKey is ACPALUYEIWMDAY-RBUKOAKNSA-N. The full InChI is InChI=1S/C29H33FN4O4/c1-18-16-34(19(2)15-33(18)17-20-6-8-21(30)9-7-20)28(36)23-12-22-24(14-31-25(22)13-26(23)38-3)27(35)29(37)32-10-4-5-11-32/h6-9,12-14,18-19,31H,4-5,10-11,15-17H2,1-3H3/t18-,19+/m0/s1.
What are the key properties of 1-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione?
1-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione has a molecular weight of 520.61 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione is sourced from PubChem (CID 21100602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).