(3R)-3-(1-benzylindol-3-yl)-1-(4-ethylpiperazin-1-yl)-3-(4-methoxy-3-phenylmethoxyphenyl)propan-1-one

C38H41N3O3 — CID 98443671

IUPAC(3R)-3-(1-benzylindol-3-yl)-1-(4-ethylpiperazin-1-yl)-3-(4-methoxy-3-phenylmethoxyphenyl)propan-1-one
SMILESCCN1CCN(C(=O)C[C@H](c2ccc(OC)c(OCc3ccccc3)c2)c2cn(Cc3ccccc3)c3ccccc23)CC1
InChIInChI=1S/C38H41N3O3/c1-3-39-20-22-40(23-21-39)38(42)25-33(31-18-19-36(43-2)37(24-31)44-28-30-14-8-5-9-15-30)34-27-41(26-29-12-6-4-7-13-29)35-17-11-10-16-32(34)35/h4-19,24,27,33H,3,20-23,25-26,28H2,1-2H3/t33-/m1/s1
InChIKeyAKLRAFDBVWIRCD-MGBGTMOVSA-N
MW587.76 g/mol
LogP6.96
Rot. Bonds11

About (3R)-3-(1-benzylindol-3-yl)-1-(4-ethylpiperazin-1-yl)-3-(4-methoxy-3-phenylmethoxyphenyl)propan-1-one

(3R)-3-(1-benzylindol-3-yl)-1-(4-ethylpiperazin-1-yl)-3-(4-methoxy-3-phenylmethoxyphenyl)propan-1-one (PubChem CID 98443671) has the molecular formula C38H41N3O3 and a molecular weight of 587.76 g/mol. Its IUPAC name is (3R)-3-(1-benzylindol-3-yl)-1-(4-ethylpiperazin-1-yl)-3-(4-methoxy-3-phenylmethoxyphenyl)propan-1-one.

Molecular Properties

Compound Name(3R)-3-(1-benzylindol-3-yl)-1-(4-ethylpiperazin-1-yl)-3-(4-methoxy-3-phenylmethoxyphenyl)propan-1-one
PubChem CID98443671
Molecular FormulaC38H41N3O3
Molecular Weight587.76 g/mol
Exact Mass587.31
IUPAC Name(3R)-3-(1-benzylindol-3-yl)-1-(4-ethylpiperazin-1-yl)-3-(4-methoxy-3-phenylmethoxyphenyl)propan-1-one
SMILESCCN1CCN(C(=O)C[C@H](c2ccc(OC)c(OCc3ccccc3)c2)c2cn(Cc3ccccc3)c3ccccc23)CC1
InChIInChI=1S/C38H41N3O3/c1-3-39-20-22-40(23-21-39)38(42)25-33(31-18-19-36(43-2)37(24-31)44-28-30-14-8-5-9-15-30)34-27-41(26-29-12-6-4-7-13-29)35-17-11-10-16-32(34)35/h4-19,24,27,33H,3,20-23,25-26,28H2,1-2H3/t33-/m1/s1
InChIKeyAKLRAFDBVWIRCD-MGBGTMOVSA-N
XLogP6.96
TPSA46.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.76
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1-benzylindol-3-yl)-1-(4-ethylpiperazin-1-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)propan-1-one
CID 83274760
(3S)-1-(4-ethylpiperazin-1-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propan-1-one
CID 98443780
(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
3-(1-benzylindol-3-yl)-3-(4-methoxy-3-phenylmethoxyphenyl)-1-morpholin-4-ylpropan-1-one
CID 83275448
(3R)-3-(1-benzylindol-3-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-morpholin-4-ylpropan-1-one
CID 98443772
3-(4-methoxy-3-phenylmethoxyphenyl)-3-(1-methylindol-3-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 83285650
3-(3-methoxy-4-phenylmethoxyphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propanamide
CID 83287646
3-(3-methoxy-4-phenylmethoxyphenyl)-3-(1-methylindol-3-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 83285649
3-(1-benzylindol-3-yl)-N-(furan-2-ylmethyl)-3-(4-methoxy-3-phenylmethoxyphenyl)propanamide
CID 83275455
(3R)-3-(1-benzylindol-3-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-methylpropyl)propanamide
CID 98250727
3-(4-methoxy-3-phenylmethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 83275450

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(1-benzylindol-3-yl)-1-(4-ethylpiperazin-1-yl)-3-(4-methoxy-3-phenylmethoxyphenyl)propan-1-one?
The IUPAC name of (3R)-3-(1-benzylindol-3-yl)-1-(4-ethylpiperazin-1-yl)-3-(4-methoxy-3-phenylmethoxyphenyl)propan-1-one (CID 98443671) is (3R)-3-(1-benzylindol-3-yl)-1-(4-ethylpiperazin-1-yl)-3-(4-methoxy-3-phenylmethoxyphenyl)propan-1-one.
What is the SMILES notation for (3R)-3-(1-benzylindol-3-yl)-1-(4-ethylpiperazin-1-yl)-3-(4-methoxy-3-phenylmethoxyphenyl)propan-1-one?
The canonical SMILES for (3R)-3-(1-benzylindol-3-yl)-1-(4-ethylpiperazin-1-yl)-3-(4-methoxy-3-phenylmethoxyphenyl)propan-1-one is CCN1CCN(C(=O)C[C@H](c2ccc(OC)c(OCc3ccccc3)c2)c2cn(Cc3ccccc3)c3ccccc23)CC1.
What is the InChIKey of (3R)-3-(1-benzylindol-3-yl)-1-(4-ethylpiperazin-1-yl)-3-(4-methoxy-3-phenylmethoxyphenyl)propan-1-one?
The InChIKey is AKLRAFDBVWIRCD-MGBGTMOVSA-N. The full InChI is InChI=1S/C38H41N3O3/c1-3-39-20-22-40(23-21-39)38(42)25-33(31-18-19-36(43-2)37(24-31)44-28-30-14-8-5-9-15-30)34-27-41(26-29-12-6-4-7-13-29)35-17-11-10-16-32(34)35/h4-19,24,27,33H,3,20-23,25-26,28H2,1-2H3/t33-/m1/s1.
What are the key properties of (3R)-3-(1-benzylindol-3-yl)-1-(4-ethylpiperazin-1-yl)-3-(4-methoxy-3-phenylmethoxyphenyl)propan-1-one?
(3R)-3-(1-benzylindol-3-yl)-1-(4-ethylpiperazin-1-yl)-3-(4-methoxy-3-phenylmethoxyphenyl)propan-1-one has a molecular weight of 587.76 g/mol, XLogP of 6.96, 11 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)-1-(4-ethylpiperazin-1-yl)-3-(4-methoxy-3-phenylmethoxyphenyl)propan-1-one is sourced from PubChem (CID 98443671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).