(3S)-1-(4-ethylpiperazin-1-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propan-1-one

C39H43N3O4 — CID 98443780

IUPAC(3S)-1-(4-ethylpiperazin-1-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propan-1-one
SMILESCCN1CCN(C(=O)C[C@@H](c2ccc(OCc3ccccc3)c(OC)c2)c2cn(Cc3ccc(OC)cc3)c3ccccc23)CC1
InChIInChI=1S/C39H43N3O4/c1-4-40-20-22-41(23-21-40)39(43)25-34(31-16-19-37(38(24-31)45-3)46-28-30-10-6-5-7-11-30)35-27-42(36-13-9-8-12-33(35)36)26-29-14-17-32(44-2)18-15-29/h5-19,24,27,34H,4,20-23,25-26,28H2,1-3H3/t34-/m0/s1
InChIKeyWAZFLLWKLPWGOR-UMSFTDKQSA-N
MW617.79 g/mol
LogP6.97
Rot. Bonds12

About (3S)-1-(4-ethylpiperazin-1-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propan-1-one

(3S)-1-(4-ethylpiperazin-1-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propan-1-one (PubChem CID 98443780) has the molecular formula C39H43N3O4 and a molecular weight of 617.79 g/mol. Its IUPAC name is (3S)-1-(4-ethylpiperazin-1-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propan-1-one.

Molecular Properties

Compound Name(3S)-1-(4-ethylpiperazin-1-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propan-1-one
PubChem CID98443780
Molecular FormulaC39H43N3O4
Molecular Weight617.79 g/mol
Exact Mass617.33
IUPAC Name(3S)-1-(4-ethylpiperazin-1-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propan-1-one
SMILESCCN1CCN(C(=O)C[C@@H](c2ccc(OCc3ccccc3)c(OC)c2)c2cn(Cc3ccc(OC)cc3)c3ccccc23)CC1
InChIInChI=1S/C39H43N3O4/c1-4-40-20-22-41(23-21-40)39(43)25-34(31-16-19-37(38(24-31)45-3)46-28-30-10-6-5-7-11-30)35-27-42(36-13-9-8-12-33(35)36)26-29-14-17-32(44-2)18-15-29/h5-19,24,27,34H,4,20-23,25-26,28H2,1-3H3/t34-/m0/s1
InChIKeyWAZFLLWKLPWGOR-UMSFTDKQSA-N
XLogP6.97
TPSA56.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.79
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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
(3R)-3-(1-benzylindol-3-yl)-1-(4-ethylpiperazin-1-yl)-3-(4-methoxy-3-phenylmethoxyphenyl)propan-1-one
CID 98443671
(3R)-3-(1-benzylindol-3-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-morpholin-4-ylpropan-1-one
CID 98443772
(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
N-(2-methoxyethyl)-3-(3-methoxy-4-phenylmethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propanamide
CID 83274548
3-(3-methoxy-4-phenylmethoxyphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propanamide
CID 83287646
N-(furan-2-ylmethyl)-3-(3-methoxy-4-phenylmethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propanamide
CID 83274952
3-(3-methoxy-4-phenylmethoxyphenyl)-3-(1-methylindol-3-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 83285649
(3R)-N-(2-methoxyethyl)-3-(4-methoxy-3-phenylmethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propanamide
CID 98443934
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 (3S)-1-(4-ethylpiperazin-1-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propan-1-one?
The IUPAC name of (3S)-1-(4-ethylpiperazin-1-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propan-1-one (CID 98443780) is (3S)-1-(4-ethylpiperazin-1-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propan-1-one.
What is the SMILES notation for (3S)-1-(4-ethylpiperazin-1-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propan-1-one?
The canonical SMILES for (3S)-1-(4-ethylpiperazin-1-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propan-1-one is CCN1CCN(C(=O)C[C@@H](c2ccc(OCc3ccccc3)c(OC)c2)c2cn(Cc3ccc(OC)cc3)c3ccccc23)CC1.
What is the InChIKey of (3S)-1-(4-ethylpiperazin-1-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propan-1-one?
The InChIKey is WAZFLLWKLPWGOR-UMSFTDKQSA-N. The full InChI is InChI=1S/C39H43N3O4/c1-4-40-20-22-41(23-21-40)39(43)25-34(31-16-19-37(38(24-31)45-3)46-28-30-10-6-5-7-11-30)35-27-42(36-13-9-8-12-33(35)36)26-29-14-17-32(44-2)18-15-29/h5-19,24,27,34H,4,20-23,25-26,28H2,1-3H3/t34-/m0/s1.
What are the key properties of (3S)-1-(4-ethylpiperazin-1-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propan-1-one?
(3S)-1-(4-ethylpiperazin-1-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propan-1-one has a molecular weight of 617.79 g/mol, XLogP of 6.97, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-ethylpiperazin-1-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propan-1-one is sourced from PubChem (CID 98443780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).