methyl 3-[4-[4-(7-fluoro-2-oxochromen-4-yl)piperazin-1-yl]butyl]-1H-indole-6-carboxylate

C27H28FN3O4 — CID 21190459

IUPACmethyl 3-[4-[4-(7-fluoro-2-oxochromen-4-yl)piperazin-1-yl]butyl]-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(CCCCN3CCN(c4cc(=O)oc5cc(F)ccc45)CC3)c[nH]c2c1
InChIInChI=1S/C27H28FN3O4/c1-34-27(33)18-5-7-21-19(17-29-23(21)14-18)4-2-3-9-30-10-12-31(13-11-30)24-16-26(32)35-25-15-20(28)6-8-22(24)25/h5-8,14-17,29H,2-4,9-13H2,1H3
InChIKeyGGEDHKJXLYMIAF-UHFFFAOYSA-N
MW477.54 g/mol
LogP4.34
Rot. Bonds7

About methyl 3-[4-[4-(7-fluoro-2-oxochromen-4-yl)piperazin-1-yl]butyl]-1H-indole-6-carboxylate

methyl 3-[4-[4-(7-fluoro-2-oxochromen-4-yl)piperazin-1-yl]butyl]-1H-indole-6-carboxylate (PubChem CID 21190459) has the molecular formula C27H28FN3O4 and a molecular weight of 477.54 g/mol. Its IUPAC name is methyl 3-[4-[4-(7-fluoro-2-oxochromen-4-yl)piperazin-1-yl]butyl]-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-[4-(7-fluoro-2-oxochromen-4-yl)piperazin-1-yl]butyl]-1H-indole-6-carboxylate
PubChem CID21190459
Molecular FormulaC27H28FN3O4
Molecular Weight477.54 g/mol
Exact Mass477.21
IUPAC Namemethyl 3-[4-[4-(7-fluoro-2-oxochromen-4-yl)piperazin-1-yl]butyl]-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(CCCCN3CCN(c4cc(=O)oc5cc(F)ccc45)CC3)c[nH]c2c1
InChIInChI=1S/C27H28FN3O4/c1-34-27(33)18-5-7-21-19(17-29-23(21)14-18)4-2-3-9-30-10-12-31(13-11-30)24-16-26(32)35-25-15-20(28)6-8-22(24)25/h5-8,14-17,29H,2-4,9-13H2,1H3
InChIKeyGGEDHKJXLYMIAF-UHFFFAOYSA-N
XLogP4.34
TPSA78.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[4-(7-fluoro-2-oxochromen-4-yl)piperazin-1-yl]butyl]-1H-indole-6-carboxylate?
The IUPAC name of methyl 3-[4-[4-(7-fluoro-2-oxochromen-4-yl)piperazin-1-yl]butyl]-1H-indole-6-carboxylate (CID 21190459) is methyl 3-[4-[4-(7-fluoro-2-oxochromen-4-yl)piperazin-1-yl]butyl]-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 3-[4-[4-(7-fluoro-2-oxochromen-4-yl)piperazin-1-yl]butyl]-1H-indole-6-carboxylate?
The canonical SMILES for methyl 3-[4-[4-(7-fluoro-2-oxochromen-4-yl)piperazin-1-yl]butyl]-1H-indole-6-carboxylate is COC(=O)c1ccc2c(CCCCN3CCN(c4cc(=O)oc5cc(F)ccc45)CC3)c[nH]c2c1.
What is the InChIKey of methyl 3-[4-[4-(7-fluoro-2-oxochromen-4-yl)piperazin-1-yl]butyl]-1H-indole-6-carboxylate?
The InChIKey is GGEDHKJXLYMIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O4/c1-34-27(33)18-5-7-21-19(17-29-23(21)14-18)4-2-3-9-30-10-12-31(13-11-30)24-16-26(32)35-25-15-20(28)6-8-22(24)25/h5-8,14-17,29H,2-4,9-13H2,1H3.
What are the key properties of methyl 3-[4-[4-(7-fluoro-2-oxochromen-4-yl)piperazin-1-yl]butyl]-1H-indole-6-carboxylate?
methyl 3-[4-[4-(7-fluoro-2-oxochromen-4-yl)piperazin-1-yl]butyl]-1H-indole-6-carboxylate has a molecular weight of 477.54 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[4-(7-fluoro-2-oxochromen-4-yl)piperazin-1-yl]butyl]-1H-indole-6-carboxylate is sourced from PubChem (CID 21190459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).