(3R)-3-(1-benzylindol-3-yl)-3-(3,5-dimethoxyphenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one

C37H39N3O3 — CID 98622895

IUPAC(3R)-3-(1-benzylindol-3-yl)-3-(3,5-dimethoxyphenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
SMILESCOc1cc(OC)cc([C@@H](CC(=O)N2CCN(c3ccccc3C)CC2)c2cn(Cc3ccccc3)c3ccccc23)c1
InChIInChI=1S/C37H39N3O3/c1-27-11-7-9-15-35(27)38-17-19-39(20-18-38)37(41)24-33(29-21-30(42-2)23-31(22-29)43-3)34-26-40(25-28-12-5-4-6-13-28)36-16-10-8-14-32(34)36/h4-16,21-23,26,33H,17-20,24-25H2,1-3H3/t33-/m1/s1
InChIKeyGFIODDPJOIHAQS-MGBGTMOVSA-N
MW573.74 g/mol
LogP6.89
Rot. Bonds9

About (3R)-3-(1-benzylindol-3-yl)-3-(3,5-dimethoxyphenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one

(3R)-3-(1-benzylindol-3-yl)-3-(3,5-dimethoxyphenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one (PubChem CID 98622895) has the molecular formula C37H39N3O3 and a molecular weight of 573.74 g/mol. Its IUPAC name is (3R)-3-(1-benzylindol-3-yl)-3-(3,5-dimethoxyphenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(3R)-3-(1-benzylindol-3-yl)-3-(3,5-dimethoxyphenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
PubChem CID98622895
Molecular FormulaC37H39N3O3
Molecular Weight573.74 g/mol
Exact Mass573.30
IUPAC Name(3R)-3-(1-benzylindol-3-yl)-3-(3,5-dimethoxyphenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
SMILESCOc1cc(OC)cc([C@@H](CC(=O)N2CCN(c3ccccc3C)CC2)c2cn(Cc3ccccc3)c3ccccc23)c1
InChIInChI=1S/C37H39N3O3/c1-27-11-7-9-15-35(27)38-17-19-39(20-18-38)37(41)24-33(29-21-30(42-2)23-31(22-29)43-3)34-26-40(25-28-12-5-4-6-13-28)36-16-10-8-14-32(34)36/h4-16,21-23,26,33H,17-20,24-25H2,1-3H3/t33-/m1/s1
InChIKeyGFIODDPJOIHAQS-MGBGTMOVSA-N
XLogP6.89
TPSA46.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.74
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1-benzylindol-3-yl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 42774922
3-(3,5-dimethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propanoic acid
CID 42778189
3-(1-benzylindol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-phenylbutan-1-one
CID 42774873
3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-thiophen-3-ylpropan-1-one
CID 3546929
(3R)-3-(1-benzylindol-3-yl)-3-(3-phenoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 93052046
(3S)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-1-morpholin-4-yl-3-(3-phenoxyphenyl)propan-1-one
CID 98443953
(3S)-3-(1-ethylindol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 93119876
(3R)-3-(1-benzylindol-3-yl)-3-(3,5-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)propanamide
CID 93110594
3-(4-fluorophenyl)-3-(1-methylindol-3-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 4535918
(3S)-3-(3-fluorophenyl)-3-(1-methylindol-3-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 93122600
(3R)-3-(1-benzylindol-3-yl)-3-(4-methoxy-3-phenylmethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 98443665
3-(1-benzylindol-3-yl)-3-(4-methoxy-3-phenylmethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 83285405

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(1-benzylindol-3-yl)-3-(3,5-dimethoxyphenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of (3R)-3-(1-benzylindol-3-yl)-3-(3,5-dimethoxyphenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one (CID 98622895) is (3R)-3-(1-benzylindol-3-yl)-3-(3,5-dimethoxyphenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for (3R)-3-(1-benzylindol-3-yl)-3-(3,5-dimethoxyphenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for (3R)-3-(1-benzylindol-3-yl)-3-(3,5-dimethoxyphenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one is COc1cc(OC)cc([C@@H](CC(=O)N2CCN(c3ccccc3C)CC2)c2cn(Cc3ccccc3)c3ccccc23)c1.
What is the InChIKey of (3R)-3-(1-benzylindol-3-yl)-3-(3,5-dimethoxyphenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one?
The InChIKey is GFIODDPJOIHAQS-MGBGTMOVSA-N. The full InChI is InChI=1S/C37H39N3O3/c1-27-11-7-9-15-35(27)38-17-19-39(20-18-38)37(41)24-33(29-21-30(42-2)23-31(22-29)43-3)34-26-40(25-28-12-5-4-6-13-28)36-16-10-8-14-32(34)36/h4-16,21-23,26,33H,17-20,24-25H2,1-3H3/t33-/m1/s1.
What are the key properties of (3R)-3-(1-benzylindol-3-yl)-3-(3,5-dimethoxyphenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one?
(3R)-3-(1-benzylindol-3-yl)-3-(3,5-dimethoxyphenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one has a molecular weight of 573.74 g/mol, XLogP of 6.89, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(1-benzylindol-3-yl)-3-(3,5-dimethoxyphenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 98622895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).