[(2R,3S)-2-hydroxy-3-[5-[(4-methoxyphenyl)methoxy]indol-1-yl]-3-phenylpropyl]-methylcarbamic acid

C27H28N2O5 — CID 69457423

IUPAC[(2R,3S)-2-hydroxy-3-[5-[(4-methoxyphenyl)methoxy]indol-1-yl]-3-phenylpropyl]-methylcarbamic acid
SMILESCOc1ccc(COc2ccc3c(ccn3[C@@H](c3ccccc3)[C@H](O)CN(C)C(=O)O)c2)cc1
InChIInChI=1S/C27H28N2O5/c1-28(27(31)32)17-25(30)26(20-6-4-3-5-7-20)29-15-14-21-16-23(12-13-24(21)29)34-18-19-8-10-22(33-2)11-9-19/h3-16,25-26,30H,17-18H2,1-2H3,(H,31,32)/t25-,26+/m1/s1
InChIKeyCMMKBDDIUFZWRO-FTJBHMTQSA-N
MW460.53 g/mol
LogP4.79
Rot. Bonds9

About [(2R,3S)-2-hydroxy-3-[5-[(4-methoxyphenyl)methoxy]indol-1-yl]-3-phenylpropyl]-methylcarbamic acid

[(2R,3S)-2-hydroxy-3-[5-[(4-methoxyphenyl)methoxy]indol-1-yl]-3-phenylpropyl]-methylcarbamic acid (PubChem CID 69457423) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is [(2R,3S)-2-hydroxy-3-[5-[(4-methoxyphenyl)methoxy]indol-1-yl]-3-phenylpropyl]-methylcarbamic acid.

Molecular Properties

Compound Name[(2R,3S)-2-hydroxy-3-[5-[(4-methoxyphenyl)methoxy]indol-1-yl]-3-phenylpropyl]-methylcarbamic acid
PubChem CID69457423
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Name[(2R,3S)-2-hydroxy-3-[5-[(4-methoxyphenyl)methoxy]indol-1-yl]-3-phenylpropyl]-methylcarbamic acid
SMILESCOc1ccc(COc2ccc3c(ccn3[C@@H](c3ccccc3)[C@H](O)CN(C)C(=O)O)c2)cc1
InChIInChI=1S/C27H28N2O5/c1-28(27(31)32)17-25(30)26(20-6-4-3-5-7-20)29-15-14-21-16-23(12-13-24(21)29)34-18-19-8-10-22(33-2)11-9-19/h3-16,25-26,30H,17-18H2,1-2H3,(H,31,32)/t25-,26+/m1/s1
InChIKeyCMMKBDDIUFZWRO-FTJBHMTQSA-N
XLogP4.79
TPSA84.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2R,3S)-2-hydroxy-3-[5-[(4-methoxyphenyl)methoxy]indol-1-yl]-3-phenylpropyl]-methylcarbamic acid with MolForge

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Related Compounds

(1S,2R)-1-phenyl-1-(5-phenylmethoxyindol-1-yl)-3-(propylamino)propan-2-ol
CID 58837384
(1S,2R)-3-(4-methylpiperazin-1-yl)-1-phenyl-1-(5-phenylmethoxyindol-1-yl)propan-2-ol;hydrochloride
CID 69159430
(2S,3S)-3-(3-fluorophenyl)-3-(5-phenylmethoxyindol-1-yl)propane-1,2-diol
CID 69159890
(2S,3S)-3-phenyl-3-(6-phenylmethoxyindol-1-yl)propane-1,2-diol
CID 69159723
[(3R,4S)-4-[5-[(3-fluorophenyl)methoxy]indol-1-yl]-3-hydroxy-4-phenylbutyl]carbamic acid
CID 69457946
methane;(1S,2R)-3-(methylamino)-1-phenyl-1-[5-(2-phenylethoxy)indol-1-yl]propan-2-ol;sulfane
CID 157086030
methyl 2-(5-phenylmethoxyindol-1-yl)acetate
CID 20770836
ethyl 2-(5-phenylmethoxyindol-1-yl)hexanoate
CID 66821164
2-(5-methoxyindol-1-yl)-4-methylpentanoic acid
CID 114282497
(2R)-2-(5-methoxyindol-1-yl)-4-methylpentanoic acid
CID 114282498
3-(5-phenylmethoxyindol-1-yl)propanoic acid
CID 22570271
2-(5-phenylmethoxyindol-1-yl)-N-propan-2-ylacetamide
CID 39314820

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-hydroxy-3-[5-[(4-methoxyphenyl)methoxy]indol-1-yl]-3-phenylpropyl]-methylcarbamic acid?
The IUPAC name of [(2R,3S)-2-hydroxy-3-[5-[(4-methoxyphenyl)methoxy]indol-1-yl]-3-phenylpropyl]-methylcarbamic acid (CID 69457423) is [(2R,3S)-2-hydroxy-3-[5-[(4-methoxyphenyl)methoxy]indol-1-yl]-3-phenylpropyl]-methylcarbamic acid.
What is the SMILES notation for [(2R,3S)-2-hydroxy-3-[5-[(4-methoxyphenyl)methoxy]indol-1-yl]-3-phenylpropyl]-methylcarbamic acid?
The canonical SMILES for [(2R,3S)-2-hydroxy-3-[5-[(4-methoxyphenyl)methoxy]indol-1-yl]-3-phenylpropyl]-methylcarbamic acid is COc1ccc(COc2ccc3c(ccn3[C@@H](c3ccccc3)[C@H](O)CN(C)C(=O)O)c2)cc1.
What is the InChIKey of [(2R,3S)-2-hydroxy-3-[5-[(4-methoxyphenyl)methoxy]indol-1-yl]-3-phenylpropyl]-methylcarbamic acid?
The InChIKey is CMMKBDDIUFZWRO-FTJBHMTQSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-28(27(31)32)17-25(30)26(20-6-4-3-5-7-20)29-15-14-21-16-23(12-13-24(21)29)34-18-19-8-10-22(33-2)11-9-19/h3-16,25-26,30H,17-18H2,1-2H3,(H,31,32)/t25-,26+/m1/s1.
What are the key properties of [(2R,3S)-2-hydroxy-3-[5-[(4-methoxyphenyl)methoxy]indol-1-yl]-3-phenylpropyl]-methylcarbamic acid?
[(2R,3S)-2-hydroxy-3-[5-[(4-methoxyphenyl)methoxy]indol-1-yl]-3-phenylpropyl]-methylcarbamic acid has a molecular weight of 460.53 g/mol, XLogP of 4.79, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-hydroxy-3-[5-[(4-methoxyphenyl)methoxy]indol-1-yl]-3-phenylpropyl]-methylcarbamic acid is sourced from PubChem (CID 69457423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).