(3R)-3-(1-benzylindol-3-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-methylpropyl)propanamide

C36H38N2O3 — CID 98250727

IUPAC(3R)-3-(1-benzylindol-3-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-methylpropyl)propanamide
SMILESCOc1cc([C@@H](CC(=O)NCC(C)C)c2cn(Cc3ccccc3)c3ccccc23)ccc1OCc1ccccc1
InChIInChI=1S/C36H38N2O3/c1-26(2)22-37-36(39)21-31(29-18-19-34(35(20-29)40-3)41-25-28-14-8-5-9-15-28)32-24-38(23-27-12-6-4-7-13-27)33-17-11-10-16-30(32)33/h4-20,24,26,31H,21-23,25H2,1-3H3,(H,37,39)/t31-/m1/s1
InChIKeyPJHYGBQWSPGBMU-WJOKGBTCSA-N
MW546.71 g/mol
LogP7.57
Rot. Bonds12

About (3R)-3-(1-benzylindol-3-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-methylpropyl)propanamide

(3R)-3-(1-benzylindol-3-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-methylpropyl)propanamide (PubChem CID 98250727) has the molecular formula C36H38N2O3 and a molecular weight of 546.71 g/mol. Its IUPAC name is (3R)-3-(1-benzylindol-3-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name(3R)-3-(1-benzylindol-3-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-methylpropyl)propanamide
PubChem CID98250727
Molecular FormulaC36H38N2O3
Molecular Weight546.71 g/mol
Exact Mass546.29
IUPAC Name(3R)-3-(1-benzylindol-3-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-methylpropyl)propanamide
SMILESCOc1cc([C@@H](CC(=O)NCC(C)C)c2cn(Cc3ccccc3)c3ccccc23)ccc1OCc1ccccc1
InChIInChI=1S/C36H38N2O3/c1-26(2)22-37-36(39)21-31(29-18-19-34(35(20-29)40-3)41-25-28-14-8-5-9-15-28)32-24-38(23-27-12-6-4-7-13-27)33-17-11-10-16-30(32)33/h4-20,24,26,31H,21-23,25H2,1-3H3,(H,37,39)/t31-/m1/s1
InChIKeyPJHYGBQWSPGBMU-WJOKGBTCSA-N
XLogP7.57
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.71
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-methoxyethyl)-3-(3-methoxy-4-phenylmethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propanamide
CID 83274548
(3S)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-N-(2-methylpropyl)-3-(4-phenylmethoxyphenyl)propanamide
CID 98250713
(3S)-3-(1-benzylindol-3-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-morpholin-4-ylethyl)propanamide
CID 98443791
N-(furan-2-ylmethyl)-3-(3-methoxy-4-phenylmethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propanamide
CID 83274952
3-(1-benzylindol-3-yl)-N-(furan-2-ylmethyl)-3-(4-methoxy-3-phenylmethoxyphenyl)propanamide
CID 83275455
(3R)-N-(2-methoxyethyl)-3-(4-methoxy-3-phenylmethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propanamide
CID 98443934
(3R)-3-(1-benzylindol-3-yl)-N-[(2S)-5-(diethylamino)pentan-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)propanamide
CID 98276079
(3S)-3-(1-benzylindol-3-yl)-N-[(2S)-5-(diethylamino)pentan-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)propanamide
CID 98276075
3-(3-methoxy-4-phenylmethoxyphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propanamide
CID 83287646
(3R)-3-(1-benzylindol-3-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-morpholin-4-ylpropan-1-one
CID 98443772
3-(1-benzylindol-3-yl)-1-(4-ethylpiperazin-1-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)propan-1-one
CID 83274760
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)-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-methylpropyl)propanamide?
The IUPAC name of (3R)-3-(1-benzylindol-3-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-methylpropyl)propanamide (CID 98250727) is (3R)-3-(1-benzylindol-3-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-methylpropyl)propanamide.
What is the SMILES notation for (3R)-3-(1-benzylindol-3-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-methylpropyl)propanamide?
The canonical SMILES for (3R)-3-(1-benzylindol-3-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-methylpropyl)propanamide is COc1cc([C@@H](CC(=O)NCC(C)C)c2cn(Cc3ccccc3)c3ccccc23)ccc1OCc1ccccc1.
What is the InChIKey of (3R)-3-(1-benzylindol-3-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-methylpropyl)propanamide?
The InChIKey is PJHYGBQWSPGBMU-WJOKGBTCSA-N. The full InChI is InChI=1S/C36H38N2O3/c1-26(2)22-37-36(39)21-31(29-18-19-34(35(20-29)40-3)41-25-28-14-8-5-9-15-28)32-24-38(23-27-12-6-4-7-13-27)33-17-11-10-16-30(32)33/h4-20,24,26,31H,21-23,25H2,1-3H3,(H,37,39)/t31-/m1/s1.
What are the key properties of (3R)-3-(1-benzylindol-3-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-methylpropyl)propanamide?
(3R)-3-(1-benzylindol-3-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-methylpropyl)propanamide has a molecular weight of 546.71 g/mol, XLogP of 7.57, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(1-benzylindol-3-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 98250727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).