5-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1,3-dihydroindol-2-one

C35H40N4O3 — CID 46931881

IUPAC5-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1,3-dihydroindol-2-one
SMILESCOCCCn1c(C2CCCN(C(=O)C[C@H](N)Cc3ccc(-c4ccc5c(c4)CC(=O)N5)cc3)C2)cc2ccccc21
InChIInChI=1S/C35H40N4O3/c1-42-17-5-16-39-32-8-3-2-6-27(32)20-33(39)28-7-4-15-38(23-28)35(41)22-30(36)18-24-9-11-25(12-10-24)26-13-14-31-29(19-26)21-34(40)37-31/h2-3,6,8-14,19-20,28,30H,4-5,7,15-18,21-23,36H2,1H3,(H,37,40)/t28?,30-/m1/s1
InChIKeyZCJYUEXOLJXXKD-FUJFQHJFSA-N
MW564.73 g/mol
LogP5.51
Rot. Bonds10

About 5-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1,3-dihydroindol-2-one

5-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1,3-dihydroindol-2-one (PubChem CID 46931881) has the molecular formula C35H40N4O3 and a molecular weight of 564.73 g/mol. Its IUPAC name is 5-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1,3-dihydroindol-2-one
PubChem CID46931881
Molecular FormulaC35H40N4O3
Molecular Weight564.73 g/mol
Exact Mass564.31
IUPAC Name5-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1,3-dihydroindol-2-one
SMILESCOCCCn1c(C2CCCN(C(=O)C[C@H](N)Cc3ccc(-c4ccc5c(c4)CC(=O)N5)cc3)C2)cc2ccccc21
InChIInChI=1S/C35H40N4O3/c1-42-17-5-16-39-32-8-3-2-6-27(32)20-33(39)28-7-4-15-38(23-28)35(41)22-30(36)18-24-9-11-25(12-10-24)26-13-14-31-29(19-26)21-34(40)37-31/h2-3,6,8-14,19-20,28,30H,4-5,7,15-18,21-23,36H2,1H3,(H,37,40)/t28?,30-/m1/s1
InChIKeyZCJYUEXOLJXXKD-FUJFQHJFSA-N
XLogP5.51
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.73
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1,3-dihydroindol-2-one?
The IUPAC name of 5-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1,3-dihydroindol-2-one (CID 46931881) is 5-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1,3-dihydroindol-2-one?
The canonical SMILES for 5-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1,3-dihydroindol-2-one is COCCCn1c(C2CCCN(C(=O)C[C@H](N)Cc3ccc(-c4ccc5c(c4)CC(=O)N5)cc3)C2)cc2ccccc21.
What is the InChIKey of 5-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1,3-dihydroindol-2-one?
The InChIKey is ZCJYUEXOLJXXKD-FUJFQHJFSA-N. The full InChI is InChI=1S/C35H40N4O3/c1-42-17-5-16-39-32-8-3-2-6-27(32)20-33(39)28-7-4-15-38(23-28)35(41)22-30(36)18-24-9-11-25(12-10-24)26-13-14-31-29(19-26)21-34(40)37-31/h2-3,6,8-14,19-20,28,30H,4-5,7,15-18,21-23,36H2,1H3,(H,37,40)/t28?,30-/m1/s1.
What are the key properties of 5-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1,3-dihydroindol-2-one?
5-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1,3-dihydroindol-2-one has a molecular weight of 564.73 g/mol, XLogP of 5.51, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 46931881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).