N-[7-[3-ethoxy-2-hydroxy-3-(1H-indol-3-yl)-4,5,6-tris(phenylmethoxy)cyclohexyl]oxyheptyl]acetamide

C46H56N2O7 — CID 54084073

IUPACN-[7-[3-ethoxy-2-hydroxy-3-(1H-indol-3-yl)-4,5,6-tris(phenylmethoxy)cyclohexyl]oxyheptyl]acetamide
SMILESCCOC1(c2c[nH]c3ccccc23)C(O)C(OCCCCCCCNC(C)=O)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C46H56N2O7/c1-3-55-46(39-30-48-40-27-17-16-26-38(39)40)44(50)42(51-29-19-6-4-5-18-28-47-34(2)49)41(52-31-35-20-10-7-11-21-35)43(53-32-36-22-12-8-13-23-36)45(46)54-33-37-24-14-9-15-25-37/h7-17,20-27,30,41-45,48,50H,3-6,18-19,28-29,31-33H2,1-2H3,(H,47,49)
InChIKeyMPEIBLUGMTZPPZ-UHFFFAOYSA-N
MW748.96 g/mol
LogP8.00
Rot. Bonds21

About N-[7-[3-ethoxy-2-hydroxy-3-(1H-indol-3-yl)-4,5,6-tris(phenylmethoxy)cyclohexyl]oxyheptyl]acetamide

N-[7-[3-ethoxy-2-hydroxy-3-(1H-indol-3-yl)-4,5,6-tris(phenylmethoxy)cyclohexyl]oxyheptyl]acetamide (PubChem CID 54084073) has the molecular formula C46H56N2O7 and a molecular weight of 748.96 g/mol. Its IUPAC name is N-[7-[3-ethoxy-2-hydroxy-3-(1H-indol-3-yl)-4,5,6-tris(phenylmethoxy)cyclohexyl]oxyheptyl]acetamide.

Molecular Properties

Compound NameN-[7-[3-ethoxy-2-hydroxy-3-(1H-indol-3-yl)-4,5,6-tris(phenylmethoxy)cyclohexyl]oxyheptyl]acetamide
PubChem CID54084073
Molecular FormulaC46H56N2O7
Molecular Weight748.96 g/mol
Exact Mass748.41
IUPAC NameN-[7-[3-ethoxy-2-hydroxy-3-(1H-indol-3-yl)-4,5,6-tris(phenylmethoxy)cyclohexyl]oxyheptyl]acetamide
SMILESCCOC1(c2c[nH]c3ccccc23)C(O)C(OCCCCCCCNC(C)=O)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C46H56N2O7/c1-3-55-46(39-30-48-40-27-17-16-26-38(39)40)44(50)42(51-29-19-6-4-5-18-28-47-34(2)49)41(52-31-35-20-10-7-11-21-35)43(53-32-36-22-12-8-13-23-36)45(46)54-33-37-24-14-9-15-25-37/h7-17,20-27,30,41-45,48,50H,3-6,18-19,28-29,31-33H2,1-2H3,(H,47,49)
InChIKeyMPEIBLUGMTZPPZ-UHFFFAOYSA-N
XLogP8.00
TPSA111.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.96
LogP ≤ 58.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[6-[2,3-dihydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]oxyhexyl]acetamide
CID 18970877
N-[7-[3-[1-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-2-hydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]oxyheptyl]acetamide
CID 18970847
N-[4-(1H-indol-3-yl)butyl]acetamide
CID 132534601
N-[6-(2-phenylethoxy)hexyl]acetamide
CID 67657412
3-(6-aminohexoxy)-5-[1-(1H-indol-3-yl)ethoxy]-6-phenylmethoxycyclohexane-1,2,4-triol
CID 18970855
N-(3-ethoxypropyl)-1H-indole-3-carboxamide
CID 17474567
dibenzyl 2-acetamido-2-[1-(1H-indol-3-yl)ethyl]propanedioate
CID 134106953
N-(3-ethoxycyclobutyl)-1H-indole-3-carboxamide
CID 102673960
N-[2-[5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1H-indol-3-yl]ethyl]acetamide
CID 165111734
4-[6-[(3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyhexylcarbamoyl]benzoic acid
CID 102014544
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(4-phenylmethoxybutyl)guanidine
CID 110996281
2-O-benzyl 1-O,1-O-diethyl (2R)-2-(1H-indol-3-yl)ethane-1,1,2-tricarboxylate
CID 11582604

Frequently Asked Questions

What is the IUPAC name of N-[7-[3-ethoxy-2-hydroxy-3-(1H-indol-3-yl)-4,5,6-tris(phenylmethoxy)cyclohexyl]oxyheptyl]acetamide?
The IUPAC name of N-[7-[3-ethoxy-2-hydroxy-3-(1H-indol-3-yl)-4,5,6-tris(phenylmethoxy)cyclohexyl]oxyheptyl]acetamide (CID 54084073) is N-[7-[3-ethoxy-2-hydroxy-3-(1H-indol-3-yl)-4,5,6-tris(phenylmethoxy)cyclohexyl]oxyheptyl]acetamide.
What is the SMILES notation for N-[7-[3-ethoxy-2-hydroxy-3-(1H-indol-3-yl)-4,5,6-tris(phenylmethoxy)cyclohexyl]oxyheptyl]acetamide?
The canonical SMILES for N-[7-[3-ethoxy-2-hydroxy-3-(1H-indol-3-yl)-4,5,6-tris(phenylmethoxy)cyclohexyl]oxyheptyl]acetamide is CCOC1(c2c[nH]c3ccccc23)C(O)C(OCCCCCCCNC(C)=O)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of N-[7-[3-ethoxy-2-hydroxy-3-(1H-indol-3-yl)-4,5,6-tris(phenylmethoxy)cyclohexyl]oxyheptyl]acetamide?
The InChIKey is MPEIBLUGMTZPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H56N2O7/c1-3-55-46(39-30-48-40-27-17-16-26-38(39)40)44(50)42(51-29-19-6-4-5-18-28-47-34(2)49)41(52-31-35-20-10-7-11-21-35)43(53-32-36-22-12-8-13-23-36)45(46)54-33-37-24-14-9-15-25-37/h7-17,20-27,30,41-45,48,50H,3-6,18-19,28-29,31-33H2,1-2H3,(H,47,49).
What are the key properties of N-[7-[3-ethoxy-2-hydroxy-3-(1H-indol-3-yl)-4,5,6-tris(phenylmethoxy)cyclohexyl]oxyheptyl]acetamide?
N-[7-[3-ethoxy-2-hydroxy-3-(1H-indol-3-yl)-4,5,6-tris(phenylmethoxy)cyclohexyl]oxyheptyl]acetamide has a molecular weight of 748.96 g/mol, XLogP of 8.00, 21 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[3-ethoxy-2-hydroxy-3-(1H-indol-3-yl)-4,5,6-tris(phenylmethoxy)cyclohexyl]oxyheptyl]acetamide is sourced from PubChem (CID 54084073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).