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

C29H32ClFN4O4 — CID 21100620

IUPAC1-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-indol-3-yl]-2-[(3R)-3-methoxypyrrolidin-1-yl]ethane-1,2-dione
SMILESCO[C@@H]1CCN(C(=O)C(=O)c2c[nH]c3cc(Cl)c(C(=O)N4C[C@H](C)N(Cc5ccc(F)cc5)C[C@H]4C)cc23)C1
InChIInChI=1S/C29H32ClFN4O4/c1-17-14-35(18(2)13-34(17)15-19-4-6-20(31)7-5-19)28(37)23-10-22-24(12-32-26(22)11-25(23)30)27(36)29(38)33-9-8-21(16-33)39-3/h4-7,10-12,17-18,21,32H,8-9,13-16H2,1-3H3/t17-,18+,21+/m0/s1
InChIKeyPPCMDJVCQLQBBP-WAOWUJCRSA-N
MW555.05 g/mol
LogP4.13
Rot. Bonds6

About 1-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-indol-3-yl]-2-[(3R)-3-methoxypyrrolidin-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-[(3R)-3-methoxypyrrolidin-1-yl]ethane-1,2-dione (PubChem CID 21100620) has the molecular formula C29H32ClFN4O4 and a molecular weight of 555.05 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-[(3R)-3-methoxypyrrolidin-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-[(3R)-3-methoxypyrrolidin-1-yl]ethane-1,2-dione
PubChem CID21100620
Molecular FormulaC29H32ClFN4O4
Molecular Weight555.05 g/mol
Exact Mass554.21
IUPAC Name1-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-indol-3-yl]-2-[(3R)-3-methoxypyrrolidin-1-yl]ethane-1,2-dione
SMILESCO[C@@H]1CCN(C(=O)C(=O)c2c[nH]c3cc(Cl)c(C(=O)N4C[C@H](C)N(Cc5ccc(F)cc5)C[C@H]4C)cc23)C1
InChIInChI=1S/C29H32ClFN4O4/c1-17-14-35(18(2)13-34(17)15-19-4-6-20(31)7-5-19)28(37)23-10-22-24(12-32-26(22)11-25(23)30)27(36)29(38)33-9-8-21(16-33)39-3/h4-7,10-12,17-18,21,32H,8-9,13-16H2,1-3H3/t17-,18+,21+/m0/s1
InChIKeyPPCMDJVCQLQBBP-WAOWUJCRSA-N
XLogP4.13
TPSA85.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.05
LogP ≤ 54.13
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-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-indol-3-yl]-2-[(3R)-3-methoxypyrrolidin-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-[(3R)-3-methoxypyrrolidin-1-yl]ethane-1,2-dione (CID 21100620) is 1-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-indol-3-yl]-2-[(3R)-3-methoxypyrrolidin-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-[(3R)-3-methoxypyrrolidin-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-[(3R)-3-methoxypyrrolidin-1-yl]ethane-1,2-dione is CO[C@@H]1CCN(C(=O)C(=O)c2c[nH]c3cc(Cl)c(C(=O)N4C[C@H](C)N(Cc5ccc(F)cc5)C[C@H]4C)cc23)C1.
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-[(3R)-3-methoxypyrrolidin-1-yl]ethane-1,2-dione?
The InChIKey is PPCMDJVCQLQBBP-WAOWUJCRSA-N. The full InChI is InChI=1S/C29H32ClFN4O4/c1-17-14-35(18(2)13-34(17)15-19-4-6-20(31)7-5-19)28(37)23-10-22-24(12-32-26(22)11-25(23)30)27(36)29(38)33-9-8-21(16-33)39-3/h4-7,10-12,17-18,21,32H,8-9,13-16H2,1-3H3/t17-,18+,21+/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-[(3R)-3-methoxypyrrolidin-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-[(3R)-3-methoxypyrrolidin-1-yl]ethane-1,2-dione has a molecular weight of 555.05 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 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-[(3R)-3-methoxypyrrolidin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 21100620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).