3-[1-cyclopropyl-6-[6-(1-methylpyrazol-4-yl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]indol-4-yl]benzoic acid

C36H32N4O5 — CID 44621308

IUPAC3-[1-cyclopropyl-6-[6-(1-methylpyrazol-4-yl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]indol-4-yl]benzoic acid
SMILESCn1cc(-c2ccc3c(c2)C(=O)CC2(CCN(C(=O)c4cc(-c5cccc(C(=O)O)c5)c5ccn(C6CC6)c5c4)CC2)O3)cn1
InChIInChI=1S/C36H32N4O5/c1-38-21-26(20-37-38)22-5-8-33-30(16-22)32(41)19-36(45-33)10-13-39(14-11-36)34(42)25-17-29(23-3-2-4-24(15-23)35(43)44)28-9-12-40(27-6-7-27)31(28)18-25/h2-5,8-9,12,15-18,20-21,27H,6-7,10-11,13-14,19H2,1H3,(H,43,44)
InChIKeyRIYBBKHBXOJHCO-UHFFFAOYSA-N
MW600.68 g/mol
LogP6.38
Rot. Bonds5

About 3-[1-cyclopropyl-6-[6-(1-methylpyrazol-4-yl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]indol-4-yl]benzoic acid

3-[1-cyclopropyl-6-[6-(1-methylpyrazol-4-yl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]indol-4-yl]benzoic acid (PubChem CID 44621308) has the molecular formula C36H32N4O5 and a molecular weight of 600.68 g/mol. Its IUPAC name is 3-[1-cyclopropyl-6-[6-(1-methylpyrazol-4-yl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]indol-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-cyclopropyl-6-[6-(1-methylpyrazol-4-yl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]indol-4-yl]benzoic acid
PubChem CID44621308
Molecular FormulaC36H32N4O5
Molecular Weight600.68 g/mol
Exact Mass600.24
IUPAC Name3-[1-cyclopropyl-6-[6-(1-methylpyrazol-4-yl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]indol-4-yl]benzoic acid
SMILESCn1cc(-c2ccc3c(c2)C(=O)CC2(CCN(C(=O)c4cc(-c5cccc(C(=O)O)c5)c5ccn(C6CC6)c5c4)CC2)O3)cn1
InChIInChI=1S/C36H32N4O5/c1-38-21-26(20-37-38)22-5-8-33-30(16-22)32(41)19-36(45-33)10-13-39(14-11-36)34(42)25-17-29(23-3-2-4-24(15-23)35(43)44)28-9-12-40(27-6-7-27)31(28)18-25/h2-5,8-9,12,15-18,20-21,27H,6-7,10-11,13-14,19H2,1H3,(H,43,44)
InChIKeyRIYBBKHBXOJHCO-UHFFFAOYSA-N
XLogP6.38
TPSA106.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.68
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-cyclopropyl-6-[6-(1-methylpyrazol-4-yl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]indol-4-yl]benzoic acid?
The IUPAC name of 3-[1-cyclopropyl-6-[6-(1-methylpyrazol-4-yl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]indol-4-yl]benzoic acid (CID 44621308) is 3-[1-cyclopropyl-6-[6-(1-methylpyrazol-4-yl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]indol-4-yl]benzoic acid.
What is the SMILES notation for 3-[1-cyclopropyl-6-[6-(1-methylpyrazol-4-yl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]indol-4-yl]benzoic acid?
The canonical SMILES for 3-[1-cyclopropyl-6-[6-(1-methylpyrazol-4-yl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]indol-4-yl]benzoic acid is Cn1cc(-c2ccc3c(c2)C(=O)CC2(CCN(C(=O)c4cc(-c5cccc(C(=O)O)c5)c5ccn(C6CC6)c5c4)CC2)O3)cn1.
What is the InChIKey of 3-[1-cyclopropyl-6-[6-(1-methylpyrazol-4-yl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]indol-4-yl]benzoic acid?
The InChIKey is RIYBBKHBXOJHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N4O5/c1-38-21-26(20-37-38)22-5-8-33-30(16-22)32(41)19-36(45-33)10-13-39(14-11-36)34(42)25-17-29(23-3-2-4-24(15-23)35(43)44)28-9-12-40(27-6-7-27)31(28)18-25/h2-5,8-9,12,15-18,20-21,27H,6-7,10-11,13-14,19H2,1H3,(H,43,44).
What are the key properties of 3-[1-cyclopropyl-6-[6-(1-methylpyrazol-4-yl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]indol-4-yl]benzoic acid?
3-[1-cyclopropyl-6-[6-(1-methylpyrazol-4-yl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]indol-4-yl]benzoic acid has a molecular weight of 600.68 g/mol, XLogP of 6.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-cyclopropyl-6-[6-(1-methylpyrazol-4-yl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]indol-4-yl]benzoic acid is sourced from PubChem (CID 44621308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).