(2S)-3-amino-1-(1H-indol-4-yloxy)-6,6-bis(4-methoxyphenyl)hexan-2-ol

C28H32N2O4 — CID 70185649

IUPAC(2S)-3-amino-1-(1H-indol-4-yloxy)-6,6-bis(4-methoxyphenyl)hexan-2-ol
SMILESCOc1ccc(C(CCC(N)[C@H](O)COc2cccc3[nH]ccc23)c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H32N2O4/c1-32-21-10-6-19(7-11-21)23(20-8-12-22(33-2)13-9-20)14-15-25(29)27(31)18-34-28-5-3-4-26-24(28)16-17-30-26/h3-13,16-17,23,25,27,30-31H,14-15,18,29H2,1-2H3/t25?,27-/m1/s1
InChIKeyITANKVFRTCMFTD-ZCJYOONXSA-N
MW460.57 g/mol
LogP4.86
Rot. Bonds11

About (2S)-3-amino-1-(1H-indol-4-yloxy)-6,6-bis(4-methoxyphenyl)hexan-2-ol

(2S)-3-amino-1-(1H-indol-4-yloxy)-6,6-bis(4-methoxyphenyl)hexan-2-ol (PubChem CID 70185649) has the molecular formula C28H32N2O4 and a molecular weight of 460.57 g/mol. Its IUPAC name is (2S)-3-amino-1-(1H-indol-4-yloxy)-6,6-bis(4-methoxyphenyl)hexan-2-ol.

Molecular Properties

Compound Name(2S)-3-amino-1-(1H-indol-4-yloxy)-6,6-bis(4-methoxyphenyl)hexan-2-ol
PubChem CID70185649
Molecular FormulaC28H32N2O4
Molecular Weight460.57 g/mol
Exact Mass460.24
IUPAC Name(2S)-3-amino-1-(1H-indol-4-yloxy)-6,6-bis(4-methoxyphenyl)hexan-2-ol
SMILESCOc1ccc(C(CCC(N)[C@H](O)COc2cccc3[nH]ccc23)c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H32N2O4/c1-32-21-10-6-19(7-11-21)23(20-8-12-22(33-2)13-9-20)14-15-25(29)27(31)18-34-28-5-3-4-26-24(28)16-17-30-26/h3-13,16-17,23,25,27,30-31H,14-15,18,29H2,1-2H3/t25?,27-/m1/s1
InChIKeyITANKVFRTCMFTD-ZCJYOONXSA-N
XLogP4.86
TPSA89.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-3-amino-1-(1H-indol-4-yloxy)-6,6-bis(4-methoxyphenyl)hexan-2-ol with MolForge

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Related Compounds

2-hydroxy-3-(1H-indol-4-yloxy)propanoic acid
CID 13116553
(2S)-1-[[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]-propan-2-ylamino]-3-(1H-indol-4-yloxy)propan-2-ol
CID 95162634
(2R)-1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 172866223
4-(3-methylbutoxy)-1H-indole
CID 141124794
4-[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one
CID 99784816
1-(1H-indol-4-yloxy)-3-(4-methyltriazol-1-yl)propan-2-ol
CID 138020555
1-(butan-2-ylamino)-3-(1H-indol-4-yloxy)propan-2-ol
CID 12790151
(1R)-N-(1H-indol-4-ylmethyl)-1-(4-methoxyphenyl)ethanamine
CID 81367023
2-[2-hydroxy-3-(1H-indol-4-yloxy)propoxy]benzonitrile
CID 75432801
(E)-but-2-enedioic acid;1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol
CID 6443036
N-(2,4-dimethoxyphenyl)-2-(1H-indol-4-yloxy)acetamide
CID 29148471
2-[2-amino-2-(4-methoxyphenyl)ethoxy]phenol
CID 117244585

Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-1-(1H-indol-4-yloxy)-6,6-bis(4-methoxyphenyl)hexan-2-ol?
The IUPAC name of (2S)-3-amino-1-(1H-indol-4-yloxy)-6,6-bis(4-methoxyphenyl)hexan-2-ol (CID 70185649) is (2S)-3-amino-1-(1H-indol-4-yloxy)-6,6-bis(4-methoxyphenyl)hexan-2-ol.
What is the SMILES notation for (2S)-3-amino-1-(1H-indol-4-yloxy)-6,6-bis(4-methoxyphenyl)hexan-2-ol?
The canonical SMILES for (2S)-3-amino-1-(1H-indol-4-yloxy)-6,6-bis(4-methoxyphenyl)hexan-2-ol is COc1ccc(C(CCC(N)[C@H](O)COc2cccc3[nH]ccc23)c2ccc(OC)cc2)cc1.
What is the InChIKey of (2S)-3-amino-1-(1H-indol-4-yloxy)-6,6-bis(4-methoxyphenyl)hexan-2-ol?
The InChIKey is ITANKVFRTCMFTD-ZCJYOONXSA-N. The full InChI is InChI=1S/C28H32N2O4/c1-32-21-10-6-19(7-11-21)23(20-8-12-22(33-2)13-9-20)14-15-25(29)27(31)18-34-28-5-3-4-26-24(28)16-17-30-26/h3-13,16-17,23,25,27,30-31H,14-15,18,29H2,1-2H3/t25?,27-/m1/s1.
What are the key properties of (2S)-3-amino-1-(1H-indol-4-yloxy)-6,6-bis(4-methoxyphenyl)hexan-2-ol?
(2S)-3-amino-1-(1H-indol-4-yloxy)-6,6-bis(4-methoxyphenyl)hexan-2-ol has a molecular weight of 460.57 g/mol, XLogP of 4.86, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-amino-1-(1H-indol-4-yloxy)-6,6-bis(4-methoxyphenyl)hexan-2-ol is sourced from PubChem (CID 70185649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).