(6S)-6-benzyl-1-[(1-cyclopropylindol-6-yl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one

C33H32N4O3 — CID 122600913

IUPAC(6S)-6-benzyl-1-[(1-cyclopropylindol-6-yl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccc5ccn(C6CC6)c5c4)[C@@H](Cc4ccccc4)C3)cc2c1
InChIInChI=1S/C33H32N4O3/c1-40-28-11-12-29-25(17-28)18-30(34-29)33(39)35-20-27(15-22-5-3-2-4-6-22)37(32(38)21-35)19-23-7-8-24-13-14-36(26-9-10-26)31(24)16-23/h2-8,11-14,16-18,26-27,34H,9-10,15,19-21H2,1H3/t27-/m0/s1
InChIKeyAMDMFIUIMPLCRY-MHZLTWQESA-N
MW532.64 g/mol
LogP5.56
Rot. Bonds7

About (6S)-6-benzyl-1-[(1-cyclopropylindol-6-yl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one

(6S)-6-benzyl-1-[(1-cyclopropylindol-6-yl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one (PubChem CID 122600913) has the molecular formula C33H32N4O3 and a molecular weight of 532.64 g/mol. Its IUPAC name is (6S)-6-benzyl-1-[(1-cyclopropylindol-6-yl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one.

Molecular Properties

Compound Name(6S)-6-benzyl-1-[(1-cyclopropylindol-6-yl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
PubChem CID122600913
Molecular FormulaC33H32N4O3
Molecular Weight532.64 g/mol
Exact Mass532.25
IUPAC Name(6S)-6-benzyl-1-[(1-cyclopropylindol-6-yl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccc5ccn(C6CC6)c5c4)[C@@H](Cc4ccccc4)C3)cc2c1
InChIInChI=1S/C33H32N4O3/c1-40-28-11-12-29-25(17-28)18-30(34-29)33(39)35-20-27(15-22-5-3-2-4-6-22)37(32(38)21-35)19-23-7-8-24-13-14-36(26-9-10-26)31(24)16-23/h2-8,11-14,16-18,26-27,34H,9-10,15,19-21H2,1H3/t27-/m0/s1
InChIKeyAMDMFIUIMPLCRY-MHZLTWQESA-N
XLogP5.56
TPSA70.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.64
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-benzyl-1-[(1-cyclopropylindol-6-yl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?
The IUPAC name of (6S)-6-benzyl-1-[(1-cyclopropylindol-6-yl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one (CID 122600913) is (6S)-6-benzyl-1-[(1-cyclopropylindol-6-yl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one.
What is the SMILES notation for (6S)-6-benzyl-1-[(1-cyclopropylindol-6-yl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?
The canonical SMILES for (6S)-6-benzyl-1-[(1-cyclopropylindol-6-yl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one is COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccc5ccn(C6CC6)c5c4)[C@@H](Cc4ccccc4)C3)cc2c1.
What is the InChIKey of (6S)-6-benzyl-1-[(1-cyclopropylindol-6-yl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?
The InChIKey is AMDMFIUIMPLCRY-MHZLTWQESA-N. The full InChI is InChI=1S/C33H32N4O3/c1-40-28-11-12-29-25(17-28)18-30(34-29)33(39)35-20-27(15-22-5-3-2-4-6-22)37(32(38)21-35)19-23-7-8-24-13-14-36(26-9-10-26)31(24)16-23/h2-8,11-14,16-18,26-27,34H,9-10,15,19-21H2,1H3/t27-/m0/s1.
What are the key properties of (6S)-6-benzyl-1-[(1-cyclopropylindol-6-yl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?
(6S)-6-benzyl-1-[(1-cyclopropylindol-6-yl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one has a molecular weight of 532.64 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-benzyl-1-[(1-cyclopropylindol-6-yl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one is sourced from PubChem (CID 122600913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).