[(4S,5S)-5-[5-(3-cyclopentyloxy-4-hydroxyphenyl)-3-oxopentanoyl]-4-[(2R)-2-hydroxy-4-(3-hydroxyphenyl)butyl]-4,5-dihydroindol-1-id-6-yl]methyl-(1H-pyrrol-2-yl)azanide

C39H43N3O6-2 — CID 162798861

IUPAC[(4S,5S)-5-[5-(3-cyclopentyloxy-4-hydroxyphenyl)-3-oxopentanoyl]-4-[(2R)-2-hydroxy-4-(3-hydroxyphenyl)butyl]-4,5-dihydroindol-1-id-6-yl]methyl-(1H-pyrrol-2-yl)azanide
SMILESO=C(CCc1ccc(O)c(OC2CCCC2)c1)CC(=O)[C@@H]1C(C[N-]c2ccc[nH]2)=Cc2[n-]ccc2[C@H]1C[C@H](O)CCc1cccc(O)c1
InChIInChI=1S/C39H43N3O6/c43-28-6-3-5-25(19-28)10-13-29(44)22-33-32-16-18-40-34(32)21-27(24-42-38-9-4-17-41-38)39(33)36(47)23-30(45)14-11-26-12-15-35(46)37(20-26)48-31-7-1-2-8-31/h3-6,9,12,15-21,29,31,33,39,41,43-44,46H,1-2,7-8,10-11,13-14,22-24H2/q-2/t29-,33-,39-/m1/s1
InChIKeyFSRJSWUQYNHVOS-MEXZRVEGSA-N
MW649.79 g/mol
LogP7.05
Rot. Bonds16

About [(4S,5S)-5-[5-(3-cyclopentyloxy-4-hydroxyphenyl)-3-oxopentanoyl]-4-[(2R)-2-hydroxy-4-(3-hydroxyphenyl)butyl]-4,5-dihydroindol-1-id-6-yl]methyl-(1H-pyrrol-2-yl)azanide

[(4S,5S)-5-[5-(3-cyclopentyloxy-4-hydroxyphenyl)-3-oxopentanoyl]-4-[(2R)-2-hydroxy-4-(3-hydroxyphenyl)butyl]-4,5-dihydroindol-1-id-6-yl]methyl-(1H-pyrrol-2-yl)azanide (PubChem CID 162798861) has the molecular formula C39H43N3O6-2 and a molecular weight of 649.79 g/mol. Its IUPAC name is [(4S,5S)-5-[5-(3-cyclopentyloxy-4-hydroxyphenyl)-3-oxopentanoyl]-4-[(2R)-2-hydroxy-4-(3-hydroxyphenyl)butyl]-4,5-dihydroindol-1-id-6-yl]methyl-(1H-pyrrol-2-yl)azanide.

Molecular Properties

Compound Name[(4S,5S)-5-[5-(3-cyclopentyloxy-4-hydroxyphenyl)-3-oxopentanoyl]-4-[(2R)-2-hydroxy-4-(3-hydroxyphenyl)butyl]-4,5-dihydroindol-1-id-6-yl]methyl-(1H-pyrrol-2-yl)azanide
PubChem CID162798861
Molecular FormulaC39H43N3O6-2
Molecular Weight649.79 g/mol
Exact Mass649.32
IUPAC Name[(4S,5S)-5-[5-(3-cyclopentyloxy-4-hydroxyphenyl)-3-oxopentanoyl]-4-[(2R)-2-hydroxy-4-(3-hydroxyphenyl)butyl]-4,5-dihydroindol-1-id-6-yl]methyl-(1H-pyrrol-2-yl)azanide
SMILESO=C(CCc1ccc(O)c(OC2CCCC2)c1)CC(=O)[C@@H]1C(C[N-]c2ccc[nH]2)=Cc2[n-]ccc2[C@H]1C[C@H](O)CCc1cccc(O)c1
InChIInChI=1S/C39H43N3O6/c43-28-6-3-5-25(19-28)10-13-29(44)22-33-32-16-18-40-34(32)21-27(24-42-38-9-4-17-41-38)39(33)36(47)23-30(45)14-11-26-12-15-35(46)37(20-26)48-31-7-1-2-8-31/h3-6,9,12,15-21,29,31,33,39,41,43-44,46H,1-2,7-8,10-11,13-14,22-24H2/q-2/t29-,33-,39-/m1/s1
InChIKeyFSRJSWUQYNHVOS-MEXZRVEGSA-N
XLogP7.05
TPSA148.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.79
LogP ≤ 57.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [(4S,5S)-5-[5-(3-cyclopentyloxy-4-hydroxyphenyl)-3-oxopentanoyl]-4-[(2R)-2-hydroxy-4-(3-hydroxyphenyl)butyl]-4,5-dihydroindol-1-id-6-yl]methyl-(1H-pyrrol-2-yl)azanide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-[5-[3-cyclopentyloxy-4-hydroxy-5-(methylaminomethyl)phenyl]-3-oxopentanoyl]-4-[4-(3-hydroxyphenyl)butyl]-4,5-dihydroindol-1-id-6-yl]methyl-(1H-pyrrol-2-yl)azanide
CID 162793618
5-(3-cyclopentyloxy-4-hydroxyphenyl)-1-[4-[4-(3-hydroxyphenyl)butyl]-4,5-dihydroindol-1-id-5-yl]pentane-1,3-dione
CID 162801910
(5S)-7-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 163098926
5-(3-cyclopentyloxy-4-hydroxyphenyl)-1-[(4R,5R)-4-[[(7R)-4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]methyl]-6-[(1H-pyrrol-2-ylamino)methyl]-4,5-dihydro-1H-indol-5-yl]pentane-1,3-dione
CID 162797712
32-cyclopentyloxy-2,33-dihydroxy-23-[2-hydroxy-4-(3-hydroxyphenyl)butyl]-6-(3-hydroxypropyl)-12-aza-14,19-diazanidahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3(35),4,6,9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione
CID 162791963
(3S,5S)-1-(3-cyclohexyloxy-4-hydroxyphenyl)-7-(4-hydroxy-3,5-dimethoxyphenyl)heptane-3,5-diol
CID 163096425
1-(3-cyclopentyloxy-4-hydroxyphenyl)-11-[3-hydroxy-2-(6-hydroxynaphthalen-2-yl)phenyl]undecane-3,5-dione
CID 162826258
[(3R,5S)-1-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxydecan-3-yl] acetate
CID 162936966
(3S,5S)-1-(3-cyclohexyloxy-4-hydroxyphenyl)-7-[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]heptane-3,5-diol
CID 162931201
6-[(3-cyclohexyloxy-4-hydroxyphenyl)methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-pyrrol-3-yl)heptan-3-one
CID 162792137
(23R,24S)-32-cyclopentyloxy-33-hydroxy-23-[(2R)-2-hydroxy-4-(3-hydroxyphenyl)butyl]-12,14,19-triazahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3,5,7(35),9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione
CID 162793629
(23S,24S)-32-cyclopentyloxy-33-hydroxy-23-[4-(3-hydroxyphenyl)butyl]-12-aza-14,19-diazanidahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3,5,7(35),9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione
CID 162799764

Frequently Asked Questions

What is the IUPAC name of [(4S,5S)-5-[5-(3-cyclopentyloxy-4-hydroxyphenyl)-3-oxopentanoyl]-4-[(2R)-2-hydroxy-4-(3-hydroxyphenyl)butyl]-4,5-dihydroindol-1-id-6-yl]methyl-(1H-pyrrol-2-yl)azanide?
The IUPAC name of [(4S,5S)-5-[5-(3-cyclopentyloxy-4-hydroxyphenyl)-3-oxopentanoyl]-4-[(2R)-2-hydroxy-4-(3-hydroxyphenyl)butyl]-4,5-dihydroindol-1-id-6-yl]methyl-(1H-pyrrol-2-yl)azanide (CID 162798861) is [(4S,5S)-5-[5-(3-cyclopentyloxy-4-hydroxyphenyl)-3-oxopentanoyl]-4-[(2R)-2-hydroxy-4-(3-hydroxyphenyl)butyl]-4,5-dihydroindol-1-id-6-yl]methyl-(1H-pyrrol-2-yl)azanide.
What is the SMILES notation for [(4S,5S)-5-[5-(3-cyclopentyloxy-4-hydroxyphenyl)-3-oxopentanoyl]-4-[(2R)-2-hydroxy-4-(3-hydroxyphenyl)butyl]-4,5-dihydroindol-1-id-6-yl]methyl-(1H-pyrrol-2-yl)azanide?
The canonical SMILES for [(4S,5S)-5-[5-(3-cyclopentyloxy-4-hydroxyphenyl)-3-oxopentanoyl]-4-[(2R)-2-hydroxy-4-(3-hydroxyphenyl)butyl]-4,5-dihydroindol-1-id-6-yl]methyl-(1H-pyrrol-2-yl)azanide is O=C(CCc1ccc(O)c(OC2CCCC2)c1)CC(=O)[C@@H]1C(C[N-]c2ccc[nH]2)=Cc2[n-]ccc2[C@H]1C[C@H](O)CCc1cccc(O)c1.
What is the InChIKey of [(4S,5S)-5-[5-(3-cyclopentyloxy-4-hydroxyphenyl)-3-oxopentanoyl]-4-[(2R)-2-hydroxy-4-(3-hydroxyphenyl)butyl]-4,5-dihydroindol-1-id-6-yl]methyl-(1H-pyrrol-2-yl)azanide?
The InChIKey is FSRJSWUQYNHVOS-MEXZRVEGSA-N. The full InChI is InChI=1S/C39H43N3O6/c43-28-6-3-5-25(19-28)10-13-29(44)22-33-32-16-18-40-34(32)21-27(24-42-38-9-4-17-41-38)39(33)36(47)23-30(45)14-11-26-12-15-35(46)37(20-26)48-31-7-1-2-8-31/h3-6,9,12,15-21,29,31,33,39,41,43-44,46H,1-2,7-8,10-11,13-14,22-24H2/q-2/t29-,33-,39-/m1/s1.
What are the key properties of [(4S,5S)-5-[5-(3-cyclopentyloxy-4-hydroxyphenyl)-3-oxopentanoyl]-4-[(2R)-2-hydroxy-4-(3-hydroxyphenyl)butyl]-4,5-dihydroindol-1-id-6-yl]methyl-(1H-pyrrol-2-yl)azanide?
[(4S,5S)-5-[5-(3-cyclopentyloxy-4-hydroxyphenyl)-3-oxopentanoyl]-4-[(2R)-2-hydroxy-4-(3-hydroxyphenyl)butyl]-4,5-dihydroindol-1-id-6-yl]methyl-(1H-pyrrol-2-yl)azanide has a molecular weight of 649.79 g/mol, XLogP of 7.05, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S)-5-[5-(3-cyclopentyloxy-4-hydroxyphenyl)-3-oxopentanoyl]-4-[(2R)-2-hydroxy-4-(3-hydroxyphenyl)butyl]-4,5-dihydroindol-1-id-6-yl]methyl-(1H-pyrrol-2-yl)azanide is sourced from PubChem (CID 162798861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).