1-[8-(1-methylindole-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylethanone

C29H30N6O2S — CID 3857731

IUPAC1-[8-(1-methylindole-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylethanone
SMILESCn1c(C(=O)N2CCC3(CCN(C(=O)CSc4nccc(-c5ccccn5)n4)C3)CC2)cc2ccccc21
InChIInChI=1S/C29H30N6O2S/c1-33-24-8-3-2-6-21(24)18-25(33)27(37)34-15-10-29(11-16-34)12-17-35(20-29)26(36)19-38-28-31-14-9-23(32-28)22-7-4-5-13-30-22/h2-9,13-14,18H,10-12,15-17,19-20H2,1H3
InChIKeyIUAQDDXRSWUUGI-UHFFFAOYSA-N
MW526.67 g/mol
LogP4.28
Rot. Bonds5

About 1-[8-(1-methylindole-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylethanone

1-[8-(1-methylindole-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylethanone (PubChem CID 3857731) has the molecular formula C29H30N6O2S and a molecular weight of 526.67 g/mol. Its IUPAC name is 1-[8-(1-methylindole-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[8-(1-methylindole-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylethanone
PubChem CID3857731
Molecular FormulaC29H30N6O2S
Molecular Weight526.67 g/mol
Exact Mass526.22
IUPAC Name1-[8-(1-methylindole-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylethanone
SMILESCn1c(C(=O)N2CCC3(CCN(C(=O)CSc4nccc(-c5ccccn5)n4)C3)CC2)cc2ccccc21
InChIInChI=1S/C29H30N6O2S/c1-33-24-8-3-2-6-21(24)18-25(33)27(37)34-15-10-29(11-16-34)12-17-35(20-29)26(36)19-38-28-31-14-9-23(32-28)22-7-4-5-13-30-22/h2-9,13-14,18H,10-12,15-17,19-20H2,1H3
InChIKeyIUAQDDXRSWUUGI-UHFFFAOYSA-N
XLogP4.28
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.67
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[8-(1-methylindole-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylethanone?
The IUPAC name of 1-[8-(1-methylindole-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylethanone (CID 3857731) is 1-[8-(1-methylindole-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-[8-(1-methylindole-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylethanone?
The canonical SMILES for 1-[8-(1-methylindole-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylethanone is Cn1c(C(=O)N2CCC3(CCN(C(=O)CSc4nccc(-c5ccccn5)n4)C3)CC2)cc2ccccc21.
What is the InChIKey of 1-[8-(1-methylindole-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylethanone?
The InChIKey is IUAQDDXRSWUUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O2S/c1-33-24-8-3-2-6-21(24)18-25(33)27(37)34-15-10-29(11-16-34)12-17-35(20-29)26(36)19-38-28-31-14-9-23(32-28)22-7-4-5-13-30-22/h2-9,13-14,18H,10-12,15-17,19-20H2,1H3.
What are the key properties of 1-[8-(1-methylindole-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylethanone?
1-[8-(1-methylindole-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylethanone has a molecular weight of 526.67 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(1-methylindole-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylethanone is sourced from PubChem (CID 3857731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).