(3R)-3-(1-benzylindol-3-yl)-N-[(2S)-5-(diethylamino)pentan-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)propanamide

C41H49N3O3 — CID 98276079

IUPAC(3R)-3-(1-benzylindol-3-yl)-N-[(2S)-5-(diethylamino)pentan-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)propanamide
SMILESCCN(CC)CCC[C@H](C)NC(=O)C[C@H](c1ccc(OCc2ccccc2)c(OC)c1)c1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C41H49N3O3/c1-5-43(6-2)25-15-16-31(3)42-41(45)27-36(34-23-24-39(40(26-34)46-4)47-30-33-19-11-8-12-20-33)37-29-44(28-32-17-9-7-10-18-32)38-22-14-13-21-35(37)38/h7-14,17-24,26,29,31,36H,5-6,15-16,25,27-28,30H2,1-4H3,(H,42,45)/t31-,36+/m0/s1
InChIKeyYMJNFVBWFLWQNT-SVXHESJVSA-N
MW631.86 g/mol
LogP8.43
Rot. Bonds17

About (3R)-3-(1-benzylindol-3-yl)-N-[(2S)-5-(diethylamino)pentan-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)propanamide

(3R)-3-(1-benzylindol-3-yl)-N-[(2S)-5-(diethylamino)pentan-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)propanamide (PubChem CID 98276079) has the molecular formula C41H49N3O3 and a molecular weight of 631.86 g/mol. Its IUPAC name is (3R)-3-(1-benzylindol-3-yl)-N-[(2S)-5-(diethylamino)pentan-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)propanamide.

Molecular Properties

Compound Name(3R)-3-(1-benzylindol-3-yl)-N-[(2S)-5-(diethylamino)pentan-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)propanamide
PubChem CID98276079
Molecular FormulaC41H49N3O3
Molecular Weight631.86 g/mol
Exact Mass631.38
IUPAC Name(3R)-3-(1-benzylindol-3-yl)-N-[(2S)-5-(diethylamino)pentan-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)propanamide
SMILESCCN(CC)CCC[C@H](C)NC(=O)C[C@H](c1ccc(OCc2ccccc2)c(OC)c1)c1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C41H49N3O3/c1-5-43(6-2)25-15-16-31(3)42-41(45)27-36(34-23-24-39(40(26-34)46-4)47-30-33-19-11-8-12-20-33)37-29-44(28-32-17-9-7-10-18-32)38-22-14-13-21-35(37)38/h7-14,17-24,26,29,31,36H,5-6,15-16,25,27-28,30H2,1-4H3,(H,42,45)/t31-,36+/m0/s1
InChIKeyYMJNFVBWFLWQNT-SVXHESJVSA-N
XLogP8.43
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.86
LogP ≤ 58.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-(1-benzylindol-3-yl)-N-[(2S)-5-(diethylamino)pentan-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)propanamide
CID 98276075
(3R)-3-(1-benzylindol-3-yl)-N-[(2R)-5-(diethylamino)pentan-2-yl]-3-(4-methylphenyl)propanamide
CID 93298990
(3R)-3-(1-benzylindol-3-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-methylpropyl)propanamide
CID 98250727
N-[5-(diethylamino)pentan-2-yl]-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-3-[3-(trifluoromethyl)phenyl]propanamide
CID 83277979
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
3-(1-benzylindol-3-yl)-1-(4-ethylpiperazin-1-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)propan-1-one
CID 83274760
(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)-3-(1-benzylindol-3-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-morpholin-4-ylpropan-1-one
CID 98443772
(3S)-N-[(2R)-5-(diethylamino)pentan-2-yl]-3-(3,5-dimethoxyphenyl)-3-(1-methylindol-3-yl)propanamide
CID 93012615

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(1-benzylindol-3-yl)-N-[(2S)-5-(diethylamino)pentan-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)propanamide?
The IUPAC name of (3R)-3-(1-benzylindol-3-yl)-N-[(2S)-5-(diethylamino)pentan-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)propanamide (CID 98276079) is (3R)-3-(1-benzylindol-3-yl)-N-[(2S)-5-(diethylamino)pentan-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)propanamide.
What is the SMILES notation for (3R)-3-(1-benzylindol-3-yl)-N-[(2S)-5-(diethylamino)pentan-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)propanamide?
The canonical SMILES for (3R)-3-(1-benzylindol-3-yl)-N-[(2S)-5-(diethylamino)pentan-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)propanamide is CCN(CC)CCC[C@H](C)NC(=O)C[C@H](c1ccc(OCc2ccccc2)c(OC)c1)c1cn(Cc2ccccc2)c2ccccc12.
What is the InChIKey of (3R)-3-(1-benzylindol-3-yl)-N-[(2S)-5-(diethylamino)pentan-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)propanamide?
The InChIKey is YMJNFVBWFLWQNT-SVXHESJVSA-N. The full InChI is InChI=1S/C41H49N3O3/c1-5-43(6-2)25-15-16-31(3)42-41(45)27-36(34-23-24-39(40(26-34)46-4)47-30-33-19-11-8-12-20-33)37-29-44(28-32-17-9-7-10-18-32)38-22-14-13-21-35(37)38/h7-14,17-24,26,29,31,36H,5-6,15-16,25,27-28,30H2,1-4H3,(H,42,45)/t31-,36+/m0/s1.
What are the key properties of (3R)-3-(1-benzylindol-3-yl)-N-[(2S)-5-(diethylamino)pentan-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)propanamide?
(3R)-3-(1-benzylindol-3-yl)-N-[(2S)-5-(diethylamino)pentan-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)propanamide has a molecular weight of 631.86 g/mol, XLogP of 8.43, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(1-benzylindol-3-yl)-N-[(2S)-5-(diethylamino)pentan-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)propanamide is sourced from PubChem (CID 98276079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).