1-(6'-chlorospiro[1,3-dihydroindene-2,3'-2H-indole]-1'-yl)-2-[(2R,5R)-5-methyl-2-(pyrazol-1-ylmethyl)piperazin-1-yl]ethanone

C27H30ClN5O — CID 90232267

IUPAC1-(6'-chlorospiro[1,3-dihydroindene-2,3'-2H-indole]-1'-yl)-2-[(2R,5R)-5-methyl-2-(pyrazol-1-ylmethyl)piperazin-1-yl]ethanone
SMILESC[C@@H]1CN(CC(=O)N2CC3(Cc4ccccc4C3)c3ccc(Cl)cc32)[C@@H](Cn2cccn2)CN1
InChIInChI=1S/C27H30ClN5O/c1-19-15-31(23(14-29-19)16-32-10-4-9-30-32)17-26(34)33-18-27(24-8-7-22(28)11-25(24)33)12-20-5-2-3-6-21(20)13-27/h2-11,19,23,29H,12-18H2,1H3/t19-,23-/m1/s1
InChIKeyFBGDHQDJRNFVPP-AUSIDOKSSA-N
MW476.02 g/mol
LogP3.28
Rot. Bonds4

About 1-(6'-chlorospiro[1,3-dihydroindene-2,3'-2H-indole]-1'-yl)-2-[(2R,5R)-5-methyl-2-(pyrazol-1-ylmethyl)piperazin-1-yl]ethanone

1-(6'-chlorospiro[1,3-dihydroindene-2,3'-2H-indole]-1'-yl)-2-[(2R,5R)-5-methyl-2-(pyrazol-1-ylmethyl)piperazin-1-yl]ethanone (PubChem CID 90232267) has the molecular formula C27H30ClN5O and a molecular weight of 476.02 g/mol. Its IUPAC name is 1-(6'-chlorospiro[1,3-dihydroindene-2,3'-2H-indole]-1'-yl)-2-[(2R,5R)-5-methyl-2-(pyrazol-1-ylmethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(6'-chlorospiro[1,3-dihydroindene-2,3'-2H-indole]-1'-yl)-2-[(2R,5R)-5-methyl-2-(pyrazol-1-ylmethyl)piperazin-1-yl]ethanone
PubChem CID90232267
Molecular FormulaC27H30ClN5O
Molecular Weight476.02 g/mol
Exact Mass475.21
IUPAC Name1-(6'-chlorospiro[1,3-dihydroindene-2,3'-2H-indole]-1'-yl)-2-[(2R,5R)-5-methyl-2-(pyrazol-1-ylmethyl)piperazin-1-yl]ethanone
SMILESC[C@@H]1CN(CC(=O)N2CC3(Cc4ccccc4C3)c3ccc(Cl)cc32)[C@@H](Cn2cccn2)CN1
InChIInChI=1S/C27H30ClN5O/c1-19-15-31(23(14-29-19)16-32-10-4-9-30-32)17-26(34)33-18-27(24-8-7-22(28)11-25(24)33)12-20-5-2-3-6-21(20)13-27/h2-11,19,23,29H,12-18H2,1H3/t19-,23-/m1/s1
InChIKeyFBGDHQDJRNFVPP-AUSIDOKSSA-N
XLogP3.28
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.02
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(6'-chlorospiro[1,3-dihydroindene-2,3'-2H-indole]-1'-yl)-2-[(2R,5R)-5-methyl-2-(pyrazol-1-ylmethyl)piperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(6'-chlorospiro[1,3-dihydroindene-2,3'-2H-indole]-1'-yl)-2-[(2R,5R)-5-methyl-2-(pyrazol-1-ylmethyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-(6'-chlorospiro[1,3-dihydroindene-2,3'-2H-indole]-1'-yl)-2-[(2R,5R)-5-methyl-2-(pyrazol-1-ylmethyl)piperazin-1-yl]ethanone (CID 90232267) is 1-(6'-chlorospiro[1,3-dihydroindene-2,3'-2H-indole]-1'-yl)-2-[(2R,5R)-5-methyl-2-(pyrazol-1-ylmethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-(6'-chlorospiro[1,3-dihydroindene-2,3'-2H-indole]-1'-yl)-2-[(2R,5R)-5-methyl-2-(pyrazol-1-ylmethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-(6'-chlorospiro[1,3-dihydroindene-2,3'-2H-indole]-1'-yl)-2-[(2R,5R)-5-methyl-2-(pyrazol-1-ylmethyl)piperazin-1-yl]ethanone is C[C@@H]1CN(CC(=O)N2CC3(Cc4ccccc4C3)c3ccc(Cl)cc32)[C@@H](Cn2cccn2)CN1.
What is the InChIKey of 1-(6'-chlorospiro[1,3-dihydroindene-2,3'-2H-indole]-1'-yl)-2-[(2R,5R)-5-methyl-2-(pyrazol-1-ylmethyl)piperazin-1-yl]ethanone?
The InChIKey is FBGDHQDJRNFVPP-AUSIDOKSSA-N. The full InChI is InChI=1S/C27H30ClN5O/c1-19-15-31(23(14-29-19)16-32-10-4-9-30-32)17-26(34)33-18-27(24-8-7-22(28)11-25(24)33)12-20-5-2-3-6-21(20)13-27/h2-11,19,23,29H,12-18H2,1H3/t19-,23-/m1/s1.
What are the key properties of 1-(6'-chlorospiro[1,3-dihydroindene-2,3'-2H-indole]-1'-yl)-2-[(2R,5R)-5-methyl-2-(pyrazol-1-ylmethyl)piperazin-1-yl]ethanone?
1-(6'-chlorospiro[1,3-dihydroindene-2,3'-2H-indole]-1'-yl)-2-[(2R,5R)-5-methyl-2-(pyrazol-1-ylmethyl)piperazin-1-yl]ethanone has a molecular weight of 476.02 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6'-chlorospiro[1,3-dihydroindene-2,3'-2H-indole]-1'-yl)-2-[(2R,5R)-5-methyl-2-(pyrazol-1-ylmethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 90232267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).