(6S)-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)-6-(piperidin-1-ylmethyl)piperazin-2-one

C28H32F2N4O4 — CID 122600657

IUPAC(6S)-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)-6-(piperidin-1-ylmethyl)piperazin-2-one
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(OC(F)F)c4)[C@@H](CN4CCCCC4)C3)cc2c1
InChIInChI=1S/C28H32F2N4O4/c1-37-22-8-9-24-20(13-22)14-25(31-24)27(36)33-17-21(16-32-10-3-2-4-11-32)34(26(35)18-33)15-19-6-5-7-23(12-19)38-28(29)30/h5-9,12-14,21,28,31H,2-4,10-11,15-18H2,1H3/t21-/m0/s1
InChIKeyIEJMPWJUUAGDFA-NRFANRHFSA-N
MW526.58 g/mol
LogP4.12
Rot. Bonds8

About (6S)-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)-6-(piperidin-1-ylmethyl)piperazin-2-one

(6S)-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)-6-(piperidin-1-ylmethyl)piperazin-2-one (PubChem CID 122600657) has the molecular formula C28H32F2N4O4 and a molecular weight of 526.58 g/mol. Its IUPAC name is (6S)-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)-6-(piperidin-1-ylmethyl)piperazin-2-one.

Molecular Properties

Compound Name(6S)-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)-6-(piperidin-1-ylmethyl)piperazin-2-one
PubChem CID122600657
Molecular FormulaC28H32F2N4O4
Molecular Weight526.58 g/mol
Exact Mass526.24
IUPAC Name(6S)-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)-6-(piperidin-1-ylmethyl)piperazin-2-one
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(OC(F)F)c4)[C@@H](CN4CCCCC4)C3)cc2c1
InChIInChI=1S/C28H32F2N4O4/c1-37-22-8-9-24-20(13-22)14-25(31-24)27(36)33-17-21(16-32-10-3-2-4-11-32)34(26(35)18-33)15-19-6-5-7-23(12-19)38-28(29)30/h5-9,12-14,21,28,31H,2-4,10-11,15-18H2,1H3/t21-/m0/s1
InChIKeyIEJMPWJUUAGDFA-NRFANRHFSA-N
XLogP4.12
TPSA78.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.58
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Atevirdine
CID 60848
Hortiacine
CID 378227
Asp-9521
CID 25210792
2,3,4,9-Tetrahydro-6-methoxy-1H-pyrido(3,4-b)indol-1-one
CID 87372
[4-({[5-Benzyloxy-1-(3-Carbamimidoyl-Benzyl)-1h-Indole-2-Carbonyl]-Amino}-Methyl)-Phenyl]-Trimethyl-Ammonium
CID 446978
N-(1-Isopropylpiperidin-4-YL)-1-(3-methoxybenzyl)-1H-indole-2-carboxamide
CID 6540267
Piperazine, 1-((5-methoxyindol-2-yl)carbonyl)-4-methyl-
CID 206876
(5-benzyloxy-1H-indol-2-yl)-[4-[3-(isopropylamino)-2-pyridyl]piperazin-1-yl]methanone
CID 453389
D-64131
CID 3921152
Vegfr-2-IN-9
CID 5329372
3-{5-[2-(4-acetylpiperazin-1-yl)ethoxy]-1H-indol-2-yl}-1,2-dihydroquinolin-2-one
CID 5329373
3-[5-(2-Piperidin-1-yl-ethoxy)-1H-indol-2-yl]-1H-quinolin-2-one
CID 5329375

Frequently Asked Questions

What is the IUPAC name of (6S)-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)-6-(piperidin-1-ylmethyl)piperazin-2-one?
The IUPAC name of (6S)-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)-6-(piperidin-1-ylmethyl)piperazin-2-one (CID 122600657) is (6S)-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)-6-(piperidin-1-ylmethyl)piperazin-2-one.
What is the SMILES notation for (6S)-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)-6-(piperidin-1-ylmethyl)piperazin-2-one?
The canonical SMILES for (6S)-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)-6-(piperidin-1-ylmethyl)piperazin-2-one is COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(OC(F)F)c4)[C@@H](CN4CCCCC4)C3)cc2c1.
What is the InChIKey of (6S)-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)-6-(piperidin-1-ylmethyl)piperazin-2-one?
The InChIKey is IEJMPWJUUAGDFA-NRFANRHFSA-N. The full InChI is InChI=1S/C28H32F2N4O4/c1-37-22-8-9-24-20(13-22)14-25(31-24)27(36)33-17-21(16-32-10-3-2-4-11-32)34(26(35)18-33)15-19-6-5-7-23(12-19)38-28(29)30/h5-9,12-14,21,28,31H,2-4,10-11,15-18H2,1H3/t21-/m0/s1.
What are the key properties of (6S)-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)-6-(piperidin-1-ylmethyl)piperazin-2-one?
(6S)-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)-6-(piperidin-1-ylmethyl)piperazin-2-one has a molecular weight of 526.58 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)-6-(piperidin-1-ylmethyl)piperazin-2-one is sourced from PubChem (CID 122600657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).