(3S)-3-(1-benzylindol-3-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-morpholin-4-ylethyl)propanamide

C38H41N3O4 — CID 98443791

IUPAC(3S)-3-(1-benzylindol-3-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-morpholin-4-ylethyl)propanamide
SMILESCOc1cc([C@H](CC(=O)NCCN2CCOCC2)c2cn(Cc3ccccc3)c3ccccc23)ccc1OCc1ccccc1
InChIInChI=1S/C38H41N3O4/c1-43-37-24-31(16-17-36(37)45-28-30-12-6-3-7-13-30)33(25-38(42)39-18-19-40-20-22-44-23-21-40)34-27-41(26-29-10-4-2-5-11-29)35-15-9-8-14-32(34)35/h2-17,24,27,33H,18-23,25-26,28H2,1H3,(H,39,42)/t33-/m0/s1
InChIKeyGWAKPNVOQXRRNX-XIFFEERXSA-N
MW603.76 g/mol
LogP6.25
Rot. Bonds13

About (3S)-3-(1-benzylindol-3-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-morpholin-4-ylethyl)propanamide

(3S)-3-(1-benzylindol-3-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-morpholin-4-ylethyl)propanamide (PubChem CID 98443791) has the molecular formula C38H41N3O4 and a molecular weight of 603.76 g/mol. Its IUPAC name is (3S)-3-(1-benzylindol-3-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-morpholin-4-ylethyl)propanamide.

Molecular Properties

Compound Name(3S)-3-(1-benzylindol-3-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-morpholin-4-ylethyl)propanamide
PubChem CID98443791
Molecular FormulaC38H41N3O4
Molecular Weight603.76 g/mol
Exact Mass603.31
IUPAC Name(3S)-3-(1-benzylindol-3-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-morpholin-4-ylethyl)propanamide
SMILESCOc1cc([C@H](CC(=O)NCCN2CCOCC2)c2cn(Cc3ccccc3)c3ccccc23)ccc1OCc1ccccc1
InChIInChI=1S/C38H41N3O4/c1-43-37-24-31(16-17-36(37)45-28-30-12-6-3-7-13-30)33(25-38(42)39-18-19-40-20-22-44-23-21-40)34-27-41(26-29-10-4-2-5-11-29)35-15-9-8-14-32(34)35/h2-17,24,27,33H,18-23,25-26,28H2,1H3,(H,39,42)/t33-/m0/s1
InChIKeyGWAKPNVOQXRRNX-XIFFEERXSA-N
XLogP6.25
TPSA64.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.76
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-methoxy-3-phenylmethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 83275450
(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-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-methylpropyl)propanamide
CID 98250727
N-(2-methoxyethyl)-3-(3-methoxy-4-phenylmethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propanamide
CID 83274548
(3S)-3-(3,5-dimethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 98431828
3-(1-benzylindol-3-yl)-3-(4-methoxy-3-phenylmethoxyphenyl)-1-morpholin-4-ylpropan-1-one
CID 83275448
(3R)-N-(2-methoxyethyl)-3-(4-methoxy-3-phenylmethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propanamide
CID 98443934
3-(1-benzylindol-3-yl)-N-(furan-2-ylmethyl)-3-(4-methoxy-3-phenylmethoxyphenyl)propanamide
CID 83275455
N-(furan-2-ylmethyl)-3-(3-methoxy-4-phenylmethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propanamide
CID 83274952
(3S)-3-(3,4-dichlorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 98443806
3-(1-benzylindol-3-yl)-1-(4-ethylpiperazin-1-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)propan-1-one
CID 83274760
N-(2-methoxyethyl)-3-(3-methoxy-4-phenylmethoxyphenyl)-3-(1-methylindol-3-yl)propanamide
CID 83284865

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1-benzylindol-3-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-morpholin-4-ylethyl)propanamide?
The IUPAC name of (3S)-3-(1-benzylindol-3-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-morpholin-4-ylethyl)propanamide (CID 98443791) is (3S)-3-(1-benzylindol-3-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-morpholin-4-ylethyl)propanamide.
What is the SMILES notation for (3S)-3-(1-benzylindol-3-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-morpholin-4-ylethyl)propanamide?
The canonical SMILES for (3S)-3-(1-benzylindol-3-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-morpholin-4-ylethyl)propanamide is COc1cc([C@H](CC(=O)NCCN2CCOCC2)c2cn(Cc3ccccc3)c3ccccc23)ccc1OCc1ccccc1.
What is the InChIKey of (3S)-3-(1-benzylindol-3-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-morpholin-4-ylethyl)propanamide?
The InChIKey is GWAKPNVOQXRRNX-XIFFEERXSA-N. The full InChI is InChI=1S/C38H41N3O4/c1-43-37-24-31(16-17-36(37)45-28-30-12-6-3-7-13-30)33(25-38(42)39-18-19-40-20-22-44-23-21-40)34-27-41(26-29-10-4-2-5-11-29)35-15-9-8-14-32(34)35/h2-17,24,27,33H,18-23,25-26,28H2,1H3,(H,39,42)/t33-/m0/s1.
What are the key properties of (3S)-3-(1-benzylindol-3-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-morpholin-4-ylethyl)propanamide?
(3S)-3-(1-benzylindol-3-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-morpholin-4-ylethyl)propanamide has a molecular weight of 603.76 g/mol, XLogP of 6.25, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1-benzylindol-3-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-morpholin-4-ylethyl)propanamide is sourced from PubChem (CID 98443791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).