7-[2-[1-[1-(3,5-difluorophenyl)-3-ethoxy-3-oxopropyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylic acid

C30H29F2N3O5 — CID 22570361

IUPAC7-[2-[1-[1-(3,5-difluorophenyl)-3-ethoxy-3-oxopropyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylic acid
SMILESCCOC(=O)CC(c1cc(F)cc(F)c1)n1ccc2cc(OCCc3ccc4c(n3)N(C(=O)O)CCC4)ccc21
InChIInChI=1S/C30H29F2N3O5/c1-2-39-28(36)18-27(21-14-22(31)17-23(32)15-21)34-12-9-20-16-25(7-8-26(20)34)40-13-10-24-6-5-19-4-3-11-35(30(37)38)29(19)33-24/h5-9,12,14-17,27H,2-4,10-11,13,18H2,1H3,(H,37,38)
InChIKeyLRBAWCWXIXOEGN-UHFFFAOYSA-N
MW549.57 g/mol
LogP5.91
Rot. Bonds9

About 7-[2-[1-[1-(3,5-difluorophenyl)-3-ethoxy-3-oxopropyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylic acid

7-[2-[1-[1-(3,5-difluorophenyl)-3-ethoxy-3-oxopropyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylic acid (PubChem CID 22570361) has the molecular formula C30H29F2N3O5 and a molecular weight of 549.57 g/mol. Its IUPAC name is 7-[2-[1-[1-(3,5-difluorophenyl)-3-ethoxy-3-oxopropyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylic acid.

Molecular Properties

Compound Name7-[2-[1-[1-(3,5-difluorophenyl)-3-ethoxy-3-oxopropyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylic acid
PubChem CID22570361
Molecular FormulaC30H29F2N3O5
Molecular Weight549.57 g/mol
Exact Mass549.21
IUPAC Name7-[2-[1-[1-(3,5-difluorophenyl)-3-ethoxy-3-oxopropyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylic acid
SMILESCCOC(=O)CC(c1cc(F)cc(F)c1)n1ccc2cc(OCCc3ccc4c(n3)N(C(=O)O)CCC4)ccc21
InChIInChI=1S/C30H29F2N3O5/c1-2-39-28(36)18-27(21-14-22(31)17-23(32)15-21)34-12-9-20-16-25(7-8-26(20)34)40-13-10-24-6-5-19-4-3-11-35(30(37)38)29(19)33-24/h5-9,12,14-17,27H,2-4,10-11,13,18H2,1H3,(H,37,38)
InChIKeyLRBAWCWXIXOEGN-UHFFFAOYSA-N
XLogP5.91
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.57
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-[2-[1-[1-(3,5-difluorophenyl)-3-ethoxy-3-oxopropyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[1-[1-(3,5-difluorophenyl)-3-ethoxy-3-oxopropyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylic acid?
The IUPAC name of 7-[2-[1-[1-(3,5-difluorophenyl)-3-ethoxy-3-oxopropyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylic acid (CID 22570361) is 7-[2-[1-[1-(3,5-difluorophenyl)-3-ethoxy-3-oxopropyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylic acid.
What is the SMILES notation for 7-[2-[1-[1-(3,5-difluorophenyl)-3-ethoxy-3-oxopropyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylic acid?
The canonical SMILES for 7-[2-[1-[1-(3,5-difluorophenyl)-3-ethoxy-3-oxopropyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylic acid is CCOC(=O)CC(c1cc(F)cc(F)c1)n1ccc2cc(OCCc3ccc4c(n3)N(C(=O)O)CCC4)ccc21.
What is the InChIKey of 7-[2-[1-[1-(3,5-difluorophenyl)-3-ethoxy-3-oxopropyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylic acid?
The InChIKey is LRBAWCWXIXOEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N3O5/c1-2-39-28(36)18-27(21-14-22(31)17-23(32)15-21)34-12-9-20-16-25(7-8-26(20)34)40-13-10-24-6-5-19-4-3-11-35(30(37)38)29(19)33-24/h5-9,12,14-17,27H,2-4,10-11,13,18H2,1H3,(H,37,38).
What are the key properties of 7-[2-[1-[1-(3,5-difluorophenyl)-3-ethoxy-3-oxopropyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylic acid?
7-[2-[1-[1-(3,5-difluorophenyl)-3-ethoxy-3-oxopropyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylic acid has a molecular weight of 549.57 g/mol, XLogP of 5.91, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[1-[1-(3,5-difluorophenyl)-3-ethoxy-3-oxopropyl]indol-5-yl]oxyethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylic acid is sourced from PubChem (CID 22570361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).