1-[1-amino-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-2,3-dihydroindol-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethane-1,2-dione

About 1-[1-amino-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-2,3-dihydroindol-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethane-1,2-dione

1-[1-amino-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-2,3-dihydroindol-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethane-1,2-dione (PubChem CID 71179262) has the molecular formula C28H33FN4O5 and a molecular weight of 524.59 g/mol. Its IUPAC name is 1-[1-amino-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-2,3-dihydroindol-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethane-1,2-dione.

Molecular Properties

Compound Name	1-[1-amino-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-2,3-dihydroindol-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethane-1,2-dione
PubChem CID	71179262
Molecular Formula	C28H33FN4O5
Molecular Weight	524.59 g/mol
Exact Mass	524.24
IUPAC Name	1-[1-amino-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-2,3-dihydroindol-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethane-1,2-dione
SMILES	COc1cc2c(cc1C(=O)N1CCC(Cc3ccc(F)cc3)CC1)C(C(=O)C(=O)N1CC[C@@H](O)C1)CN2N
InChI	InChI=1S/C28H33FN4O5/c1-38-25-14-24-21(23(16-33(24)30)26(35)28(37)32-11-8-20(34)15-32)13-22(25)27(36)31-9-6-18(7-10-31)12-17-2-4-19(29)5-3-17/h2-5,13-14,18,20,23,34H,6-12,15-16,30H2,1H3/t20-,23?/m1/s1
InChIKey	JJXSDYUOVJRDDV-PPUHSXQSSA-N
XLogP	1.87
TPSA	116.41 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.59
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[1-amino-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-2,3-dihydroindol-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethane-1,2-dione?

The IUPAC name of 1-[1-amino-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-2,3-dihydroindol-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethane-1,2-dione (CID 71179262) is 1-[1-amino-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-2,3-dihydroindol-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethane-1,2-dione.

What is the SMILES notation for 1-[1-amino-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-2,3-dihydroindol-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethane-1,2-dione?

The canonical SMILES for 1-[1-amino-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-2,3-dihydroindol-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethane-1,2-dione is COc1cc2c(cc1C(=O)N1CCC(Cc3ccc(F)cc3)CC1)C(C(=O)C(=O)N1CC[C@@H](O)C1)CN2N.

What is the InChIKey of 1-[1-amino-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-2,3-dihydroindol-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethane-1,2-dione?

The InChIKey is JJXSDYUOVJRDDV-PPUHSXQSSA-N. The full InChI is InChI=1S/C28H33FN4O5/c1-38-25-14-24-21(23(16-33(24)30)26(35)28(37)32-11-8-20(34)15-32)13-22(25)27(36)31-9-6-18(7-10-31)12-17-2-4-19(29)5-3-17/h2-5,13-14,18,20,23,34H,6-12,15-16,30H2,1H3/t20-,23?/m1/s1.

What are the key properties of 1-[1-amino-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-2,3-dihydroindol-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethane-1,2-dione?

1-[1-amino-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-2,3-dihydroindol-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethane-1,2-dione has a molecular weight of 524.59 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-amino-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-2,3-dihydroindol-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 71179262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).