(4S)-4-[4,4-bis(1-methylindol-3-yl)piperidine-1-carbonyl]-1-(4-fluorophenyl)pyrrolidin-2-one

C34H33FN4O2 — CID 98397136

IUPAC(4S)-4-[4,4-bis(1-methylindol-3-yl)piperidine-1-carbonyl]-1-(4-fluorophenyl)pyrrolidin-2-one
SMILESCn1cc(C2(c3cn(C)c4ccccc34)CCN(C(=O)[C@H]3CC(=O)N(c4ccc(F)cc4)C3)CC2)c2ccccc21
InChIInChI=1S/C34H33FN4O2/c1-36-21-28(26-7-3-5-9-30(26)36)34(29-22-37(2)31-10-6-4-8-27(29)31)15-17-38(18-16-34)33(41)23-19-32(40)39(20-23)25-13-11-24(35)12-14-25/h3-14,21-23H,15-20H2,1-2H3/t23-/m0/s1
InChIKeyFAHUQLFEOUXPQE-QHCPKHFHSA-N
MW548.66 g/mol
LogP5.77
Rot. Bonds4

About (4S)-4-[4,4-bis(1-methylindol-3-yl)piperidine-1-carbonyl]-1-(4-fluorophenyl)pyrrolidin-2-one

(4S)-4-[4,4-bis(1-methylindol-3-yl)piperidine-1-carbonyl]-1-(4-fluorophenyl)pyrrolidin-2-one (PubChem CID 98397136) has the molecular formula C34H33FN4O2 and a molecular weight of 548.66 g/mol. Its IUPAC name is (4S)-4-[4,4-bis(1-methylindol-3-yl)piperidine-1-carbonyl]-1-(4-fluorophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[4,4-bis(1-methylindol-3-yl)piperidine-1-carbonyl]-1-(4-fluorophenyl)pyrrolidin-2-one
PubChem CID98397136
Molecular FormulaC34H33FN4O2
Molecular Weight548.66 g/mol
Exact Mass548.26
IUPAC Name(4S)-4-[4,4-bis(1-methylindol-3-yl)piperidine-1-carbonyl]-1-(4-fluorophenyl)pyrrolidin-2-one
SMILESCn1cc(C2(c3cn(C)c4ccccc34)CCN(C(=O)[C@H]3CC(=O)N(c4ccc(F)cc4)C3)CC2)c2ccccc21
InChIInChI=1S/C34H33FN4O2/c1-36-21-28(26-7-3-5-9-30(26)36)34(29-22-37(2)31-10-6-4-8-27(29)31)15-17-38(18-16-34)33(41)23-19-32(40)39(20-23)25-13-11-24(35)12-14-25/h3-14,21-23H,15-20H2,1-2H3/t23-/m0/s1
InChIKeyFAHUQLFEOUXPQE-QHCPKHFHSA-N
XLogP5.77
TPSA50.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.66
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[4,4-bis(1-methylindol-3-yl)piperidine-1-carbonyl]-1-(4-fluorophenyl)pyrrolidin-2-one?
The IUPAC name of (4S)-4-[4,4-bis(1-methylindol-3-yl)piperidine-1-carbonyl]-1-(4-fluorophenyl)pyrrolidin-2-one (CID 98397136) is (4S)-4-[4,4-bis(1-methylindol-3-yl)piperidine-1-carbonyl]-1-(4-fluorophenyl)pyrrolidin-2-one.
What is the SMILES notation for (4S)-4-[4,4-bis(1-methylindol-3-yl)piperidine-1-carbonyl]-1-(4-fluorophenyl)pyrrolidin-2-one?
The canonical SMILES for (4S)-4-[4,4-bis(1-methylindol-3-yl)piperidine-1-carbonyl]-1-(4-fluorophenyl)pyrrolidin-2-one is Cn1cc(C2(c3cn(C)c4ccccc34)CCN(C(=O)[C@H]3CC(=O)N(c4ccc(F)cc4)C3)CC2)c2ccccc21.
What is the InChIKey of (4S)-4-[4,4-bis(1-methylindol-3-yl)piperidine-1-carbonyl]-1-(4-fluorophenyl)pyrrolidin-2-one?
The InChIKey is FAHUQLFEOUXPQE-QHCPKHFHSA-N. The full InChI is InChI=1S/C34H33FN4O2/c1-36-21-28(26-7-3-5-9-30(26)36)34(29-22-37(2)31-10-6-4-8-27(29)31)15-17-38(18-16-34)33(41)23-19-32(40)39(20-23)25-13-11-24(35)12-14-25/h3-14,21-23H,15-20H2,1-2H3/t23-/m0/s1.
What are the key properties of (4S)-4-[4,4-bis(1-methylindol-3-yl)piperidine-1-carbonyl]-1-(4-fluorophenyl)pyrrolidin-2-one?
(4S)-4-[4,4-bis(1-methylindol-3-yl)piperidine-1-carbonyl]-1-(4-fluorophenyl)pyrrolidin-2-one has a molecular weight of 548.66 g/mol, XLogP of 5.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[4,4-bis(1-methylindol-3-yl)piperidine-1-carbonyl]-1-(4-fluorophenyl)pyrrolidin-2-one is sourced from PubChem (CID 98397136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).