(3R)-1-(4-benzhydrylpiperazin-1-yl)-3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)propan-1-one

C37H37N3O3 — CID 98425726

IUPAC(3R)-1-(4-benzhydrylpiperazin-1-yl)-3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)propan-1-one
SMILESCCn1cc([C@H](CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C37H37N3O3/c1-2-38-25-32(30-15-9-10-16-33(30)38)31(29-17-18-34-35(23-29)43-26-42-34)24-36(41)39-19-21-40(22-20-39)37(27-11-5-3-6-12-27)28-13-7-4-8-14-28/h3-18,23,25,31,37H,2,19-22,24,26H2,1H3/t31-/m1/s1
InChIKeyAHVNGUCHBCWZEH-WJOKGBTCSA-N
MW571.72 g/mol
LogP6.85
Rot. Bonds8

About (3R)-1-(4-benzhydrylpiperazin-1-yl)-3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)propan-1-one

(3R)-1-(4-benzhydrylpiperazin-1-yl)-3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)propan-1-one (PubChem CID 98425726) has the molecular formula C37H37N3O3 and a molecular weight of 571.72 g/mol. Its IUPAC name is (3R)-1-(4-benzhydrylpiperazin-1-yl)-3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)propan-1-one.

Molecular Properties

Compound Name(3R)-1-(4-benzhydrylpiperazin-1-yl)-3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)propan-1-one
PubChem CID98425726
Molecular FormulaC37H37N3O3
Molecular Weight571.72 g/mol
Exact Mass571.28
IUPAC Name(3R)-1-(4-benzhydrylpiperazin-1-yl)-3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)propan-1-one
SMILESCCn1cc([C@H](CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C37H37N3O3/c1-2-38-25-32(30-15-9-10-16-33(30)38)31(29-17-18-34-35(23-29)43-26-42-34)24-36(41)39-19-21-40(22-20-39)37(27-11-5-3-6-12-27)28-13-7-4-8-14-28/h3-18,23,25,31,37H,2,19-22,24,26H2,1H3/t31-/m1/s1
InChIKeyAHVNGUCHBCWZEH-WJOKGBTCSA-N
XLogP6.85
TPSA46.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.72
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-benzhydryl-3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)propanamide
CID 93119964
3-[1-[3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 42801315
3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)-N-(2-phenylethyl)propanamide
CID 42801311
(3S)-1-(4-benzhydrylpiperazin-1-yl)-3-(3-fluorophenyl)-3-(1-methylindol-3-yl)propan-1-one
CID 93122576
ethyl 1-[3-(1,3-benzodioxol-5-yl)-3-(1-methylindol-3-yl)propanoyl]piperidine-4-carboxylate
CID 42802945
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1-ethylindol-3-yl)-3-(4-fluorophenyl)propanamide
CID 93119937
3-(1,3-benzodioxol-5-yl)-1-morpholin-4-yl-3-phenylpropan-1-one
CID 45197792
(3R)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)-3-phenylpropan-1-one
CID 26333026
ethyl 4-[(3R)-3-(1,3-benzodioxol-5-yl)-3-(1H-indol-3-yl)propanoyl]piperazine-1-carboxylate
CID 93122139
(3S)-3-(1-ethylindol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 93119876
(3S)-3-(1-ethylindol-3-yl)-3-(4-methylphenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
CID 93119880
1-(4-benzhydrylpiperazin-1-yl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-thiophen-3-ylpropan-1-one
CID 4049531

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-benzhydrylpiperazin-1-yl)-3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)propan-1-one?
The IUPAC name of (3R)-1-(4-benzhydrylpiperazin-1-yl)-3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)propan-1-one (CID 98425726) is (3R)-1-(4-benzhydrylpiperazin-1-yl)-3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)propan-1-one.
What is the SMILES notation for (3R)-1-(4-benzhydrylpiperazin-1-yl)-3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)propan-1-one?
The canonical SMILES for (3R)-1-(4-benzhydrylpiperazin-1-yl)-3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)propan-1-one is CCn1cc([C@H](CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccc3c(c2)OCO3)c2ccccc21.
What is the InChIKey of (3R)-1-(4-benzhydrylpiperazin-1-yl)-3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)propan-1-one?
The InChIKey is AHVNGUCHBCWZEH-WJOKGBTCSA-N. The full InChI is InChI=1S/C37H37N3O3/c1-2-38-25-32(30-15-9-10-16-33(30)38)31(29-17-18-34-35(23-29)43-26-42-34)24-36(41)39-19-21-40(22-20-39)37(27-11-5-3-6-12-27)28-13-7-4-8-14-28/h3-18,23,25,31,37H,2,19-22,24,26H2,1H3/t31-/m1/s1.
What are the key properties of (3R)-1-(4-benzhydrylpiperazin-1-yl)-3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)propan-1-one?
(3R)-1-(4-benzhydrylpiperazin-1-yl)-3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)propan-1-one has a molecular weight of 571.72 g/mol, XLogP of 6.85, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-benzhydrylpiperazin-1-yl)-3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)propan-1-one is sourced from PubChem (CID 98425726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).