2-(1H-indol-3-ylmethyl)-9-(4-methylphthalazin-1-yl)-2,9-diazaspiro[5.5]undecan-1-one

C27H29N5O — CID 67252504

IUPAC2-(1H-indol-3-ylmethyl)-9-(4-methylphthalazin-1-yl)-2,9-diazaspiro[5.5]undecan-1-one
SMILESCc1nnc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)c2ccccc12
InChIInChI=1S/C27H29N5O/c1-19-21-7-2-3-9-23(21)25(30-29-19)31-15-12-27(13-16-31)11-6-14-32(26(27)33)18-20-17-28-24-10-5-4-8-22(20)24/h2-5,7-10,17,28H,6,11-16,18H2,1H3
InChIKeyLHBMNHBCDMSAEI-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.83
Rot. Bonds3

About 2-(1H-indol-3-ylmethyl)-9-(4-methylphthalazin-1-yl)-2,9-diazaspiro[5.5]undecan-1-one

2-(1H-indol-3-ylmethyl)-9-(4-methylphthalazin-1-yl)-2,9-diazaspiro[5.5]undecan-1-one (PubChem CID 67252504) has the molecular formula C27H29N5O and a molecular weight of 439.56 g/mol. Its IUPAC name is 2-(1H-indol-3-ylmethyl)-9-(4-methylphthalazin-1-yl)-2,9-diazaspiro[5.5]undecan-1-one.

Molecular Properties

Compound Name2-(1H-indol-3-ylmethyl)-9-(4-methylphthalazin-1-yl)-2,9-diazaspiro[5.5]undecan-1-one
PubChem CID67252504
Molecular FormulaC27H29N5O
Molecular Weight439.56 g/mol
Exact Mass439.24
IUPAC Name2-(1H-indol-3-ylmethyl)-9-(4-methylphthalazin-1-yl)-2,9-diazaspiro[5.5]undecan-1-one
SMILESCc1nnc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)c2ccccc12
InChIInChI=1S/C27H29N5O/c1-19-21-7-2-3-9-23(21)25(30-29-19)31-15-12-27(13-16-31)11-6-14-32(26(27)33)18-20-17-28-24-10-5-4-8-22(20)24/h2-5,7-10,17,28H,6,11-16,18H2,1H3
InChIKeyLHBMNHBCDMSAEI-UHFFFAOYSA-N
XLogP4.83
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-ylmethyl)-9-(4-methylphthalazin-1-yl)-2,9-diazaspiro[5.5]undecan-1-one?
The IUPAC name of 2-(1H-indol-3-ylmethyl)-9-(4-methylphthalazin-1-yl)-2,9-diazaspiro[5.5]undecan-1-one (CID 67252504) is 2-(1H-indol-3-ylmethyl)-9-(4-methylphthalazin-1-yl)-2,9-diazaspiro[5.5]undecan-1-one.
What is the SMILES notation for 2-(1H-indol-3-ylmethyl)-9-(4-methylphthalazin-1-yl)-2,9-diazaspiro[5.5]undecan-1-one?
The canonical SMILES for 2-(1H-indol-3-ylmethyl)-9-(4-methylphthalazin-1-yl)-2,9-diazaspiro[5.5]undecan-1-one is Cc1nnc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)c2ccccc12.
What is the InChIKey of 2-(1H-indol-3-ylmethyl)-9-(4-methylphthalazin-1-yl)-2,9-diazaspiro[5.5]undecan-1-one?
The InChIKey is LHBMNHBCDMSAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O/c1-19-21-7-2-3-9-23(21)25(30-29-19)31-15-12-27(13-16-31)11-6-14-32(26(27)33)18-20-17-28-24-10-5-4-8-22(20)24/h2-5,7-10,17,28H,6,11-16,18H2,1H3.
What are the key properties of 2-(1H-indol-3-ylmethyl)-9-(4-methylphthalazin-1-yl)-2,9-diazaspiro[5.5]undecan-1-one?
2-(1H-indol-3-ylmethyl)-9-(4-methylphthalazin-1-yl)-2,9-diazaspiro[5.5]undecan-1-one has a molecular weight of 439.56 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-ylmethyl)-9-(4-methylphthalazin-1-yl)-2,9-diazaspiro[5.5]undecan-1-one is sourced from PubChem (CID 67252504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).