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

C41H45N3O5 — CID 162797712

About 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

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 (PubChem CID 162797712) has the molecular formula C41H45N3O5 and a molecular weight of 659.83 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 162797712
• Molecular Formula: C41H45N3O5
• Molecular Weight: 659.83 g/mol
• Exact Mass: 659.34
• IUPAC Name: 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
• SMILES: O=C(CCc1ccc(O)c(OC2CCCC2)c1)CC(=O)[C@H]1C(CNc2ccc[nH]2)=Cc2[nH]ccc2[C@@H]1C[C@@H]1C=Cc2c(O)cccc2CC1
• InChI: InChI=1S/C41H45N3O5/c45-30(15-11-27-13-17-37(47)39(22-27)49-31-6-1-2-7-31)24-38(48)41-29(25-44-40-9-4-19-43-40)23-35-33(18-20-42-35)34(41)21-26-10-14-28-5-3-8-36(46)32(28)16-12-26/h3-5,8-9,12-13,16-20,22-23,26,31,34,41-44,46-47H,1-2,6-7,10-11,14-15,21,24-25H2/t26-,34-,41-/m0/s1
• InChIKey: YEEOXZJWRREVSL-OMWWZILFSA-N
• XLogP: 8.11
• TPSA: 127.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.83
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is O=C(CCc1ccc(O)c(OC2CCCC2)c1)CC(=O)[C@H]1C(CNc2ccc[nH]2)=Cc2[nH]ccc2[C@@H]1C[C@@H]1C=Cc2c(O)cccc2CC1.

What is the InChIKey of 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?

The InChIKey is YEEOXZJWRREVSL-OMWWZILFSA-N. The full InChI is InChI=1S/C41H45N3O5/c45-30(15-11-27-13-17-37(47)39(22-27)49-31-6-1-2-7-31)24-38(48)41-29(25-44-40-9-4-19-43-40)23-35-33(18-20-42-35)34(41)21-26-10-14-28-5-3-8-36(46)32(28)16-12-26/h3-5,8-9,12-13,16-20,22-23,26,31,34,41-44,46-47H,1-2,6-7,10-11,14-15,21,24-25H2/t26-,34-,41-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 659.83 g/mol, XLogP of 8.11, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 162797712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).