3-(6-aminohexoxy)-5-[1-(1H-indol-3-yl)ethoxy]-6-phenylmethoxycyclohexane-1,2,4-triol

C29H40N2O6 — CID 18970855

IUPAC3-(6-aminohexoxy)-5-[1-(1H-indol-3-yl)ethoxy]-6-phenylmethoxycyclohexane-1,2,4-triol
SMILESCC(OC1C(O)C(OCCCCCCN)C(O)C(O)C1OCc1ccccc1)c1c[nH]c2ccccc12
InChIInChI=1S/C29H40N2O6/c1-19(22-17-31-23-14-8-7-13-21(22)23)37-29-26(34)27(35-16-10-3-2-9-15-30)24(32)25(33)28(29)36-18-20-11-5-4-6-12-20/h4-8,11-14,17,19,24-29,31-34H,2-3,9-10,15-16,18,30H2,1H3
InChIKeyGKKVAZZJPBOPRK-UHFFFAOYSA-N
MW512.65 g/mol
LogP3.20
Rot. Bonds13

About 3-(6-aminohexoxy)-5-[1-(1H-indol-3-yl)ethoxy]-6-phenylmethoxycyclohexane-1,2,4-triol

3-(6-aminohexoxy)-5-[1-(1H-indol-3-yl)ethoxy]-6-phenylmethoxycyclohexane-1,2,4-triol (PubChem CID 18970855) has the molecular formula C29H40N2O6 and a molecular weight of 512.65 g/mol. Its IUPAC name is 3-(6-aminohexoxy)-5-[1-(1H-indol-3-yl)ethoxy]-6-phenylmethoxycyclohexane-1,2,4-triol.

Molecular Properties

Compound Name3-(6-aminohexoxy)-5-[1-(1H-indol-3-yl)ethoxy]-6-phenylmethoxycyclohexane-1,2,4-triol
PubChem CID18970855
Molecular FormulaC29H40N2O6
Molecular Weight512.65 g/mol
Exact Mass512.29
IUPAC Name3-(6-aminohexoxy)-5-[1-(1H-indol-3-yl)ethoxy]-6-phenylmethoxycyclohexane-1,2,4-triol
SMILESCC(OC1C(O)C(OCCCCCCN)C(O)C(O)C1OCc1ccccc1)c1c[nH]c2ccccc12
InChIInChI=1S/C29H40N2O6/c1-19(22-17-31-23-14-8-7-13-21(22)23)37-29-26(34)27(35-16-10-3-2-9-15-30)24(32)25(33)28(29)36-18-20-11-5-4-6-12-20/h4-8,11-14,17,19,24-29,31-34H,2-3,9-10,15-16,18,30H2,1H3
InChIKeyGKKVAZZJPBOPRK-UHFFFAOYSA-N
XLogP3.20
TPSA130.19 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.65
LogP ≤ 53.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-(6-aminohexoxy)-5-[1-(1H-indol-3-yl)ethoxy]-6-phenylmethoxycyclohexane-1,2,4-triol with MolForge

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Related Compounds

(1R,2S,3R,4S,5S,6R)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 6548176
(1S,2R,3R,4S,5R,6R)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 101254496
(1S,2S,3R,4S,5R,6S)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 10671261
N-[7-[3-[1-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-2-hydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]oxyheptyl]acetamide
CID 18970847
(1S,3R,4R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 59435860
(1S,2S,3R,4R,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 102195211
3-(1-piperidin-4-yloxyethyl)-1H-indole
CID 82294412
benzyl N-[1-(1H-indol-3-yl)-3-methylbutyl]carbamate
CID 71746013
N-[6-[2,3-dihydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]oxyhexyl]acetamide
CID 18970877
dibenzyl 2-acetamido-2-[1-(1H-indol-3-yl)ethyl]propanedioate
CID 134106953
N-[7-[3-ethoxy-2-hydroxy-3-(1H-indol-3-yl)-4,5,6-tris(phenylmethoxy)cyclohexyl]oxyheptyl]acetamide
CID 54084073
[(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] acetate
CID 101210421

Frequently Asked Questions

What is the IUPAC name of 3-(6-aminohexoxy)-5-[1-(1H-indol-3-yl)ethoxy]-6-phenylmethoxycyclohexane-1,2,4-triol?
The IUPAC name of 3-(6-aminohexoxy)-5-[1-(1H-indol-3-yl)ethoxy]-6-phenylmethoxycyclohexane-1,2,4-triol (CID 18970855) is 3-(6-aminohexoxy)-5-[1-(1H-indol-3-yl)ethoxy]-6-phenylmethoxycyclohexane-1,2,4-triol.
What is the SMILES notation for 3-(6-aminohexoxy)-5-[1-(1H-indol-3-yl)ethoxy]-6-phenylmethoxycyclohexane-1,2,4-triol?
The canonical SMILES for 3-(6-aminohexoxy)-5-[1-(1H-indol-3-yl)ethoxy]-6-phenylmethoxycyclohexane-1,2,4-triol is CC(OC1C(O)C(OCCCCCCN)C(O)C(O)C1OCc1ccccc1)c1c[nH]c2ccccc12.
What is the InChIKey of 3-(6-aminohexoxy)-5-[1-(1H-indol-3-yl)ethoxy]-6-phenylmethoxycyclohexane-1,2,4-triol?
The InChIKey is GKKVAZZJPBOPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O6/c1-19(22-17-31-23-14-8-7-13-21(22)23)37-29-26(34)27(35-16-10-3-2-9-15-30)24(32)25(33)28(29)36-18-20-11-5-4-6-12-20/h4-8,11-14,17,19,24-29,31-34H,2-3,9-10,15-16,18,30H2,1H3.
What are the key properties of 3-(6-aminohexoxy)-5-[1-(1H-indol-3-yl)ethoxy]-6-phenylmethoxycyclohexane-1,2,4-triol?
3-(6-aminohexoxy)-5-[1-(1H-indol-3-yl)ethoxy]-6-phenylmethoxycyclohexane-1,2,4-triol has a molecular weight of 512.65 g/mol, XLogP of 3.20, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-aminohexoxy)-5-[1-(1H-indol-3-yl)ethoxy]-6-phenylmethoxycyclohexane-1,2,4-triol is sourced from PubChem (CID 18970855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).