4-[2-[[3-(9H-carbazol-1-yl)-2-hydroxy-1-[4-[2-hydroxy-3-[4-(phenoxymethyl)piperidin-1-yl]propoxy]-1H-indol-5-yl]propyl]amino]ethoxy]-3-methoxyphenol

C47H52N4O7 — CID 57153336

IUPAC4-[2-[[3-(9H-carbazol-1-yl)-2-hydroxy-1-[4-[2-hydroxy-3-[4-(phenoxymethyl)piperidin-1-yl]propoxy]-1H-indol-5-yl]propyl]amino]ethoxy]-3-methoxyphenol
SMILESCOc1cc(O)ccc1OCCNC(c1ccc2[nH]ccc2c1OCC(O)CN1CCC(COc2ccccc2)CC1)C(O)Cc1cccc2c1[nH]c1ccccc12
InChIInChI=1S/C47H52N4O7/c1-55-44-27-33(52)14-17-43(44)56-25-22-49-46(42(54)26-32-8-7-12-37-36-11-5-6-13-41(36)50-45(32)37)39-15-16-40-38(18-21-48-40)47(39)58-30-34(53)28-51-23-19-31(20-24-51)29-57-35-9-3-2-4-10-35/h2-18,21,27,31,34,42,46,48-50,52-54H,19-20,22-26,28-30H2,1H3
InChIKeyLEAVOEJZEORRQS-UHFFFAOYSA-N
MW784.95 g/mol
LogP7.36
Rot. Bonds18

About 4-[2-[[3-(9H-carbazol-1-yl)-2-hydroxy-1-[4-[2-hydroxy-3-[4-(phenoxymethyl)piperidin-1-yl]propoxy]-1H-indol-5-yl]propyl]amino]ethoxy]-3-methoxyphenol

4-[2-[[3-(9H-carbazol-1-yl)-2-hydroxy-1-[4-[2-hydroxy-3-[4-(phenoxymethyl)piperidin-1-yl]propoxy]-1H-indol-5-yl]propyl]amino]ethoxy]-3-methoxyphenol (PubChem CID 57153336) has the molecular formula C47H52N4O7 and a molecular weight of 784.95 g/mol. Its IUPAC name is 4-[2-[[3-(9H-carbazol-1-yl)-2-hydroxy-1-[4-[2-hydroxy-3-[4-(phenoxymethyl)piperidin-1-yl]propoxy]-1H-indol-5-yl]propyl]amino]ethoxy]-3-methoxyphenol.

Molecular Properties

Compound Name4-[2-[[3-(9H-carbazol-1-yl)-2-hydroxy-1-[4-[2-hydroxy-3-[4-(phenoxymethyl)piperidin-1-yl]propoxy]-1H-indol-5-yl]propyl]amino]ethoxy]-3-methoxyphenol
PubChem CID57153336
Molecular FormulaC47H52N4O7
Molecular Weight784.95 g/mol
Exact Mass784.38
IUPAC Name4-[2-[[3-(9H-carbazol-1-yl)-2-hydroxy-1-[4-[2-hydroxy-3-[4-(phenoxymethyl)piperidin-1-yl]propoxy]-1H-indol-5-yl]propyl]amino]ethoxy]-3-methoxyphenol
SMILESCOc1cc(O)ccc1OCCNC(c1ccc2[nH]ccc2c1OCC(O)CN1CCC(COc2ccccc2)CC1)C(O)Cc1cccc2c1[nH]c1ccccc12
InChIInChI=1S/C47H52N4O7/c1-55-44-27-33(52)14-17-43(44)56-25-22-49-46(42(54)26-32-8-7-12-37-36-11-5-6-13-41(36)50-45(32)37)39-15-16-40-38(18-21-48-40)47(39)58-30-34(53)28-51-23-19-31(20-24-51)29-57-35-9-3-2-4-10-35/h2-18,21,27,31,34,42,46,48-50,52-54H,19-20,22-26,28-30H2,1H3
InChIKeyLEAVOEJZEORRQS-UHFFFAOYSA-N
XLogP7.36
TPSA144.46 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500784.95
LogP ≤ 57.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[2-[[3-(9H-carbazol-1-yl)-2-hydroxy-1-[4-[2-hydroxy-3-[4-(phenoxymethyl)piperidin-1-yl]propoxy]-1H-indol-5-yl]propyl]amino]ethoxy]-3-methoxyphenol with MolForge

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Related Compounds

4-(2-((3-(9H-Carbazol-4-yloxy)-2-hydroxypropyl)amino)ethoxy)-3-methoxyphenol
CID 4572774
5'-Hydroxyphenyl Carvedilol
CID 4181439
3,3'-(2-(2-Methoxyphenoxy)ethylazanediyl)bis(1-(9H-carbazol-4-yloxy)propan-2-ol)
CID 20631713
(S)-1-[(3S,4R)-3-(Benzo[1,3]dioxol-5-yloxymethyl)-4-(4-fluoro-phenyl)-piperidin-1-yl]-3-(1H-indol-4-yloxy)-propan-2-ol
CID 15389644
(R)-1-[(3S,4R)-3-(Benzo[1,3]dioxol-5-yloxymethyl)-4-(4-fluoro-phenyl)-piperidin-1-yl]-3-(1H-indol-4-yloxy)-propan-2-ol
CID 44343055
1-{6-[(3R,4S)-3-(Benzo[1,3]dioxol-5-yloxymethyl)-4-(4-fluoro-phenyl)-piperidin-1-yl]-hexylamino}-3-(1H-indol-4-yloxy)-propan-2-ol
CID 44342812
Ochrindole B
CID 11754391
Petromurin C
CID 85743767
5'-Hydroxyphenylcarvedilol-sulfate (M7)
CID 71749246
4'-Hydroxyphenylcarvedilol Sulfate
CID 71749248
2-Hydroxycarvedilol
CID 169502238
5-Hydroxycarvedilol, (S)-
CID 40425353

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3-(9H-carbazol-1-yl)-2-hydroxy-1-[4-[2-hydroxy-3-[4-(phenoxymethyl)piperidin-1-yl]propoxy]-1H-indol-5-yl]propyl]amino]ethoxy]-3-methoxyphenol?
The IUPAC name of 4-[2-[[3-(9H-carbazol-1-yl)-2-hydroxy-1-[4-[2-hydroxy-3-[4-(phenoxymethyl)piperidin-1-yl]propoxy]-1H-indol-5-yl]propyl]amino]ethoxy]-3-methoxyphenol (CID 57153336) is 4-[2-[[3-(9H-carbazol-1-yl)-2-hydroxy-1-[4-[2-hydroxy-3-[4-(phenoxymethyl)piperidin-1-yl]propoxy]-1H-indol-5-yl]propyl]amino]ethoxy]-3-methoxyphenol.
What is the SMILES notation for 4-[2-[[3-(9H-carbazol-1-yl)-2-hydroxy-1-[4-[2-hydroxy-3-[4-(phenoxymethyl)piperidin-1-yl]propoxy]-1H-indol-5-yl]propyl]amino]ethoxy]-3-methoxyphenol?
The canonical SMILES for 4-[2-[[3-(9H-carbazol-1-yl)-2-hydroxy-1-[4-[2-hydroxy-3-[4-(phenoxymethyl)piperidin-1-yl]propoxy]-1H-indol-5-yl]propyl]amino]ethoxy]-3-methoxyphenol is COc1cc(O)ccc1OCCNC(c1ccc2[nH]ccc2c1OCC(O)CN1CCC(COc2ccccc2)CC1)C(O)Cc1cccc2c1[nH]c1ccccc12.
What is the InChIKey of 4-[2-[[3-(9H-carbazol-1-yl)-2-hydroxy-1-[4-[2-hydroxy-3-[4-(phenoxymethyl)piperidin-1-yl]propoxy]-1H-indol-5-yl]propyl]amino]ethoxy]-3-methoxyphenol?
The InChIKey is LEAVOEJZEORRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52N4O7/c1-55-44-27-33(52)14-17-43(44)56-25-22-49-46(42(54)26-32-8-7-12-37-36-11-5-6-13-41(36)50-45(32)37)39-15-16-40-38(18-21-48-40)47(39)58-30-34(53)28-51-23-19-31(20-24-51)29-57-35-9-3-2-4-10-35/h2-18,21,27,31,34,42,46,48-50,52-54H,19-20,22-26,28-30H2,1H3.
What are the key properties of 4-[2-[[3-(9H-carbazol-1-yl)-2-hydroxy-1-[4-[2-hydroxy-3-[4-(phenoxymethyl)piperidin-1-yl]propoxy]-1H-indol-5-yl]propyl]amino]ethoxy]-3-methoxyphenol?
4-[2-[[3-(9H-carbazol-1-yl)-2-hydroxy-1-[4-[2-hydroxy-3-[4-(phenoxymethyl)piperidin-1-yl]propoxy]-1H-indol-5-yl]propyl]amino]ethoxy]-3-methoxyphenol has a molecular weight of 784.95 g/mol, XLogP of 7.36, 18 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[3-(9H-carbazol-1-yl)-2-hydroxy-1-[4-[2-hydroxy-3-[4-(phenoxymethyl)piperidin-1-yl]propoxy]-1H-indol-5-yl]propyl]amino]ethoxy]-3-methoxyphenol is sourced from PubChem (CID 57153336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).