(3R)-N-(furan-2-ylmethyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-3-(4-phenylmethoxyphenyl)propanamide

C37H34N2O3 — CID 98443815

IUPAC(3R)-N-(furan-2-ylmethyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-3-(4-phenylmethoxyphenyl)propanamide
SMILESCc1ccc(Cn2cc([C@H](CC(=O)NCc3ccco3)c3ccc(OCc4ccccc4)cc3)c3ccccc32)cc1
InChIInChI=1S/C37H34N2O3/c1-27-13-15-28(16-14-27)24-39-25-35(33-11-5-6-12-36(33)39)34(22-37(40)38-23-32-10-7-21-41-32)30-17-19-31(20-18-30)42-26-29-8-3-2-4-9-29/h2-21,25,34H,22-24,26H2,1H3,(H,38,40)/t34-/m1/s1
InChIKeyXJJJFMFOMNITFB-UUWRZZSWSA-N
MW554.69 g/mol
LogP8.01
Rot. Bonds11

About (3R)-N-(furan-2-ylmethyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-3-(4-phenylmethoxyphenyl)propanamide

(3R)-N-(furan-2-ylmethyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-3-(4-phenylmethoxyphenyl)propanamide (PubChem CID 98443815) has the molecular formula C37H34N2O3 and a molecular weight of 554.69 g/mol. Its IUPAC name is (3R)-N-(furan-2-ylmethyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-3-(4-phenylmethoxyphenyl)propanamide.

Molecular Properties

Compound Name(3R)-N-(furan-2-ylmethyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-3-(4-phenylmethoxyphenyl)propanamide
PubChem CID98443815
Molecular FormulaC37H34N2O3
Molecular Weight554.69 g/mol
Exact Mass554.26
IUPAC Name(3R)-N-(furan-2-ylmethyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-3-(4-phenylmethoxyphenyl)propanamide
SMILESCc1ccc(Cn2cc([C@H](CC(=O)NCc3ccco3)c3ccc(OCc4ccccc4)cc3)c3ccccc32)cc1
InChIInChI=1S/C37H34N2O3/c1-27-13-15-28(16-14-27)24-39-25-35(33-11-5-6-12-36(33)39)34(22-37(40)38-23-32-10-7-21-41-32)30-17-19-31(20-18-30)42-26-29-8-3-2-4-9-29/h2-21,25,34H,22-24,26H2,1H3,(H,38,40)/t34-/m1/s1
InChIKeyXJJJFMFOMNITFB-UUWRZZSWSA-N
XLogP8.01
TPSA56.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.69
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1H-indol-3-yl)-2-oxo-N-(2-phenoxyethyl)acetamide
CID 2227674
2-phenoxybenzoyltryptophan derivative, R3C2
CID 44176151
2-phenoxybenzoyltryptophan derivative, R3C3
CID 44176152
Maleimide derivative, 9
CID 44263382
(2R)-N-[(2S)-1-(furan-2-ylmethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
CID 10671411
(S)-2-[(R)-2-[(3,5-Dimethyl-benzoyl)-methyl-amino]-3-(4-furan-2-yl-phenyl)-propionylamino]-3-(1H-indol-3-yl)-propionic acid
CID 44311699
N-(1-adamantyl)-2-[5-(furan-2-yl)-1-pentylindol-3-yl]-2-oxoacetamide
CID 60155101
(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(1R)-2-carbamoyl-1-(furan-2-yl)prop-2-enyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 60168107
(3R)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(1R)-2-carbamoyl-1-(furan-2-yl)prop-2-enyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-3-carboxamide
CID 71605419
(3S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(1R)-2-carbamoyl-1-(furan-2-yl)prop-2-enyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-3-carboxamide
CID 71605421
(3R)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(1R)-2-carbamoyl-1-(furan-2-yl)prop-2-enyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-3-carboxamide
CID 71605589
(3S)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(1R)-2-carbamoyl-1-(furan-2-yl)prop-2-enyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-3-carboxamide
CID 71605756

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(furan-2-ylmethyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-3-(4-phenylmethoxyphenyl)propanamide?
The IUPAC name of (3R)-N-(furan-2-ylmethyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-3-(4-phenylmethoxyphenyl)propanamide (CID 98443815) is (3R)-N-(furan-2-ylmethyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-3-(4-phenylmethoxyphenyl)propanamide.
What is the SMILES notation for (3R)-N-(furan-2-ylmethyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-3-(4-phenylmethoxyphenyl)propanamide?
The canonical SMILES for (3R)-N-(furan-2-ylmethyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-3-(4-phenylmethoxyphenyl)propanamide is Cc1ccc(Cn2cc([C@H](CC(=O)NCc3ccco3)c3ccc(OCc4ccccc4)cc3)c3ccccc32)cc1.
What is the InChIKey of (3R)-N-(furan-2-ylmethyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-3-(4-phenylmethoxyphenyl)propanamide?
The InChIKey is XJJJFMFOMNITFB-UUWRZZSWSA-N. The full InChI is InChI=1S/C37H34N2O3/c1-27-13-15-28(16-14-27)24-39-25-35(33-11-5-6-12-36(33)39)34(22-37(40)38-23-32-10-7-21-41-32)30-17-19-31(20-18-30)42-26-29-8-3-2-4-9-29/h2-21,25,34H,22-24,26H2,1H3,(H,38,40)/t34-/m1/s1.
What are the key properties of (3R)-N-(furan-2-ylmethyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-3-(4-phenylmethoxyphenyl)propanamide?
(3R)-N-(furan-2-ylmethyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-3-(4-phenylmethoxyphenyl)propanamide has a molecular weight of 554.69 g/mol, XLogP of 8.01, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(furan-2-ylmethyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-3-(4-phenylmethoxyphenyl)propanamide is sourced from PubChem (CID 98443815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).