(1-methylindol-2-yl)-[2-(4-methyl-6H-pyrrolo[1,2-a][4,1]benzoxazepine-4-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone

C32H34N4O3 — CID 3411368

IUPAC(1-methylindol-2-yl)-[2-(4-methyl-6H-pyrrolo[1,2-a][4,1]benzoxazepine-4-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone
SMILESCn1c(C(=O)N2CCC3(CC2)CCN(C(=O)C2(C)OCc4ccccc4-n4cccc42)C3)cc2ccccc21
InChIInChI=1S/C32H34N4O3/c1-31(28-12-7-16-36(28)26-11-6-4-9-24(26)21-39-31)30(38)35-19-15-32(22-35)13-17-34(18-14-32)29(37)27-20-23-8-3-5-10-25(23)33(27)2/h3-12,16,20H,13-15,17-19,21-22H2,1-2H3
InChIKeyDIPYZOZKGPZSGE-UHFFFAOYSA-N
MW522.65 g/mol
LogP4.87
Rot. Bonds2

About (1-methylindol-2-yl)-[2-(4-methyl-6H-pyrrolo[1,2-a][4,1]benzoxazepine-4-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone

(1-methylindol-2-yl)-[2-(4-methyl-6H-pyrrolo[1,2-a][4,1]benzoxazepine-4-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone (PubChem CID 3411368) has the molecular formula C32H34N4O3 and a molecular weight of 522.65 g/mol. Its IUPAC name is (1-methylindol-2-yl)-[2-(4-methyl-6H-pyrrolo[1,2-a][4,1]benzoxazepine-4-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone.

Molecular Properties

Compound Name(1-methylindol-2-yl)-[2-(4-methyl-6H-pyrrolo[1,2-a][4,1]benzoxazepine-4-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone
PubChem CID3411368
Molecular FormulaC32H34N4O3
Molecular Weight522.65 g/mol
Exact Mass522.26
IUPAC Name(1-methylindol-2-yl)-[2-(4-methyl-6H-pyrrolo[1,2-a][4,1]benzoxazepine-4-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone
SMILESCn1c(C(=O)N2CCC3(CC2)CCN(C(=O)C2(C)OCc4ccccc4-n4cccc42)C3)cc2ccccc21
InChIInChI=1S/C32H34N4O3/c1-31(28-12-7-16-36(28)26-11-6-4-9-24(26)21-39-31)30(38)35-19-15-32(22-35)13-17-34(18-14-32)29(37)27-20-23-8-3-5-10-25(23)33(27)2/h3-12,16,20H,13-15,17-19,21-22H2,1-2H3
InChIKeyDIPYZOZKGPZSGE-UHFFFAOYSA-N
XLogP4.87
TPSA59.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1-methylindol-2-yl)-[2-(4-methyl-6H-pyrrolo[1,2-a][4,1]benzoxazepine-4-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1-methylindol-2-yl)-[2-(4-methyl-6H-pyrrolo[1,2-a][4,1]benzoxazepine-4-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone?
The IUPAC name of (1-methylindol-2-yl)-[2-(4-methyl-6H-pyrrolo[1,2-a][4,1]benzoxazepine-4-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone (CID 3411368) is (1-methylindol-2-yl)-[2-(4-methyl-6H-pyrrolo[1,2-a][4,1]benzoxazepine-4-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone.
What is the SMILES notation for (1-methylindol-2-yl)-[2-(4-methyl-6H-pyrrolo[1,2-a][4,1]benzoxazepine-4-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone?
The canonical SMILES for (1-methylindol-2-yl)-[2-(4-methyl-6H-pyrrolo[1,2-a][4,1]benzoxazepine-4-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone is Cn1c(C(=O)N2CCC3(CC2)CCN(C(=O)C2(C)OCc4ccccc4-n4cccc42)C3)cc2ccccc21.
What is the InChIKey of (1-methylindol-2-yl)-[2-(4-methyl-6H-pyrrolo[1,2-a][4,1]benzoxazepine-4-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone?
The InChIKey is DIPYZOZKGPZSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O3/c1-31(28-12-7-16-36(28)26-11-6-4-9-24(26)21-39-31)30(38)35-19-15-32(22-35)13-17-34(18-14-32)29(37)27-20-23-8-3-5-10-25(23)33(27)2/h3-12,16,20H,13-15,17-19,21-22H2,1-2H3.
What are the key properties of (1-methylindol-2-yl)-[2-(4-methyl-6H-pyrrolo[1,2-a][4,1]benzoxazepine-4-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone?
(1-methylindol-2-yl)-[2-(4-methyl-6H-pyrrolo[1,2-a][4,1]benzoxazepine-4-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone has a molecular weight of 522.65 g/mol, XLogP of 4.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylindol-2-yl)-[2-(4-methyl-6H-pyrrolo[1,2-a][4,1]benzoxazepine-4-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone is sourced from PubChem (CID 3411368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).