5-[6-fluoro-3-(3-pyrrolidin-1-ylpropyl)indol-1-yl]-1-[2-[(7-methoxy-1,5-naphthyridin-4-yl)amino]ethyl]pyrrol-1-ium-2-one

C30H32FN6O2+ — CID 123481787

IUPAC5-[6-fluoro-3-(3-pyrrolidin-1-ylpropyl)indol-1-yl]-1-[2-[(7-methoxy-1,5-naphthyridin-4-yl)amino]ethyl]pyrrol-1-ium-2-one
SMILESCOc1cnc2c(NCC[N+]3=C(n4cc(CCCN5CCCC5)c5ccc(F)cc54)C=CC3=O)ccnc2c1
InChIInChI=1S/C30H31FN6O2/c1-39-23-18-26-30(34-19-23)25(10-11-32-26)33-12-16-36-28(8-9-29(36)38)37-20-21(5-4-15-35-13-2-3-14-35)24-7-6-22(31)17-27(24)37/h6-11,17-20H,2-5,12-16H2,1H3/p+1
InChIKeyDVEOHLWEMJOWCQ-UHFFFAOYSA-O
MW527.62 g/mol
LogP4.23
Rot. Bonds9

About 5-[6-fluoro-3-(3-pyrrolidin-1-ylpropyl)indol-1-yl]-1-[2-[(7-methoxy-1,5-naphthyridin-4-yl)amino]ethyl]pyrrol-1-ium-2-one

5-[6-fluoro-3-(3-pyrrolidin-1-ylpropyl)indol-1-yl]-1-[2-[(7-methoxy-1,5-naphthyridin-4-yl)amino]ethyl]pyrrol-1-ium-2-one (PubChem CID 123481787) has the molecular formula C30H32FN6O2+ and a molecular weight of 527.62 g/mol. Its IUPAC name is 5-[6-fluoro-3-(3-pyrrolidin-1-ylpropyl)indol-1-yl]-1-[2-[(7-methoxy-1,5-naphthyridin-4-yl)amino]ethyl]pyrrol-1-ium-2-one.

Molecular Properties

Compound Name5-[6-fluoro-3-(3-pyrrolidin-1-ylpropyl)indol-1-yl]-1-[2-[(7-methoxy-1,5-naphthyridin-4-yl)amino]ethyl]pyrrol-1-ium-2-one
PubChem CID123481787
Molecular FormulaC30H32FN6O2+
Molecular Weight527.62 g/mol
Exact Mass527.26
IUPAC Name5-[6-fluoro-3-(3-pyrrolidin-1-ylpropyl)indol-1-yl]-1-[2-[(7-methoxy-1,5-naphthyridin-4-yl)amino]ethyl]pyrrol-1-ium-2-one
SMILESCOc1cnc2c(NCC[N+]3=C(n4cc(CCCN5CCCC5)c5ccc(F)cc54)C=CC3=O)ccnc2c1
InChIInChI=1S/C30H31FN6O2/c1-39-23-18-26-30(34-19-23)25(10-11-32-26)33-12-16-36-28(8-9-29(36)38)37-20-21(5-4-15-35-13-2-3-14-35)24-7-6-22(31)17-27(24)37/h6-11,17-20H,2-5,12-16H2,1H3/p+1
InChIKeyDVEOHLWEMJOWCQ-UHFFFAOYSA-O
XLogP4.23
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.62
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[6-fluoro-3-(3-pyrrolidin-1-ylpropyl)indol-1-yl]-1-[2-[(7-methoxy-1,5-naphthyridin-4-yl)amino]ethyl]pyrrol-1-ium-2-one?
The IUPAC name of 5-[6-fluoro-3-(3-pyrrolidin-1-ylpropyl)indol-1-yl]-1-[2-[(7-methoxy-1,5-naphthyridin-4-yl)amino]ethyl]pyrrol-1-ium-2-one (CID 123481787) is 5-[6-fluoro-3-(3-pyrrolidin-1-ylpropyl)indol-1-yl]-1-[2-[(7-methoxy-1,5-naphthyridin-4-yl)amino]ethyl]pyrrol-1-ium-2-one.
What is the SMILES notation for 5-[6-fluoro-3-(3-pyrrolidin-1-ylpropyl)indol-1-yl]-1-[2-[(7-methoxy-1,5-naphthyridin-4-yl)amino]ethyl]pyrrol-1-ium-2-one?
The canonical SMILES for 5-[6-fluoro-3-(3-pyrrolidin-1-ylpropyl)indol-1-yl]-1-[2-[(7-methoxy-1,5-naphthyridin-4-yl)amino]ethyl]pyrrol-1-ium-2-one is COc1cnc2c(NCC[N+]3=C(n4cc(CCCN5CCCC5)c5ccc(F)cc54)C=CC3=O)ccnc2c1.
What is the InChIKey of 5-[6-fluoro-3-(3-pyrrolidin-1-ylpropyl)indol-1-yl]-1-[2-[(7-methoxy-1,5-naphthyridin-4-yl)amino]ethyl]pyrrol-1-ium-2-one?
The InChIKey is DVEOHLWEMJOWCQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H31FN6O2/c1-39-23-18-26-30(34-19-23)25(10-11-32-26)33-12-16-36-28(8-9-29(36)38)37-20-21(5-4-15-35-13-2-3-14-35)24-7-6-22(31)17-27(24)37/h6-11,17-20H,2-5,12-16H2,1H3/p+1.
What are the key properties of 5-[6-fluoro-3-(3-pyrrolidin-1-ylpropyl)indol-1-yl]-1-[2-[(7-methoxy-1,5-naphthyridin-4-yl)amino]ethyl]pyrrol-1-ium-2-one?
5-[6-fluoro-3-(3-pyrrolidin-1-ylpropyl)indol-1-yl]-1-[2-[(7-methoxy-1,5-naphthyridin-4-yl)amino]ethyl]pyrrol-1-ium-2-one has a molecular weight of 527.62 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-fluoro-3-(3-pyrrolidin-1-ylpropyl)indol-1-yl]-1-[2-[(7-methoxy-1,5-naphthyridin-4-yl)amino]ethyl]pyrrol-1-ium-2-one is sourced from PubChem (CID 123481787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).