(2E)-2-[8-[1-[2-(4-tert-butylphenoxy)ethyl]indole-4-carbonyl]-1,8-diazaspiro[4.5]decan-2-ylidene]-1-(3,5-diamino-6-chloropyrazin-2-yl)ethanone

About (2E)-2-[8-[1-[2-(4-tert-butylphenoxy)ethyl]indole-4-carbonyl]-1,8-diazaspiro[4.5]decan-2-ylidene]-1-(3,5-diamino-6-chloropyrazin-2-yl)ethanone

(2E)-2-[8-[1-[2-(4-tert-butylphenoxy)ethyl]indole-4-carbonyl]-1,8-diazaspiro[4.5]decan-2-ylidene]-1-(3,5-diamino-6-chloropyrazin-2-yl)ethanone (PubChem CID 58447545) has the molecular formula C35H40ClN7O3 and a molecular weight of 642.20 g/mol. Its IUPAC name is (2E)-2-[8-[1-[2-(4-tert-butylphenoxy)ethyl]indole-4-carbonyl]-1,8-diazaspiro[4.5]decan-2-ylidene]-1-(3,5-diamino-6-chloropyrazin-2-yl)ethanone.

Molecular Properties

Compound Name	(2E)-2-[8-[1-[2-(4-tert-butylphenoxy)ethyl]indole-4-carbonyl]-1,8-diazaspiro[4.5]decan-2-ylidene]-1-(3,5-diamino-6-chloropyrazin-2-yl)ethanone
PubChem CID	58447545
Molecular Formula	C35H40ClN7O3
Molecular Weight	642.20 g/mol
Exact Mass	641.29
IUPAC Name	(2E)-2-[8-[1-[2-(4-tert-butylphenoxy)ethyl]indole-4-carbonyl]-1,8-diazaspiro[4.5]decan-2-ylidene]-1-(3,5-diamino-6-chloropyrazin-2-yl)ethanone
SMILES	CC(C)(C)c1ccc(OCCn2ccc3c(C(=O)N4CCC5(CC/C(=C\C(=O)c6nc(Cl)c(N)nc6N)N5)CC4)cccc32)cc1
InChI	InChI=1S/C35H40ClN7O3/c1-34(2,3)22-7-9-24(10-8-22)46-20-19-42-16-12-25-26(5-4-6-27(25)42)33(45)43-17-14-35(15-18-43)13-11-23(41-35)21-28(44)29-31(37)40-32(38)30(36)39-29/h4-10,12,16,21,41H,11,13-15,17-20H2,1-3H3,(H4,37,38,40)/b23-21+
InChIKey	UZGJGYJLYMNJJC-XTQSDGFTSA-N
XLogP	5.75
TPSA	141.39 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	7
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.20
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[8-[1-[2-(4-tert-butylphenoxy)ethyl]indole-4-carbonyl]-1,8-diazaspiro[4.5]decan-2-ylidene]-1-(3,5-diamino-6-chloropyrazin-2-yl)ethanone?

The IUPAC name of (2E)-2-[8-[1-[2-(4-tert-butylphenoxy)ethyl]indole-4-carbonyl]-1,8-diazaspiro[4.5]decan-2-ylidene]-1-(3,5-diamino-6-chloropyrazin-2-yl)ethanone (CID 58447545) is (2E)-2-[8-[1-[2-(4-tert-butylphenoxy)ethyl]indole-4-carbonyl]-1,8-diazaspiro[4.5]decan-2-ylidene]-1-(3,5-diamino-6-chloropyrazin-2-yl)ethanone.

What is the SMILES notation for (2E)-2-[8-[1-[2-(4-tert-butylphenoxy)ethyl]indole-4-carbonyl]-1,8-diazaspiro[4.5]decan-2-ylidene]-1-(3,5-diamino-6-chloropyrazin-2-yl)ethanone?

The canonical SMILES for (2E)-2-[8-[1-[2-(4-tert-butylphenoxy)ethyl]indole-4-carbonyl]-1,8-diazaspiro[4.5]decan-2-ylidene]-1-(3,5-diamino-6-chloropyrazin-2-yl)ethanone is CC(C)(C)c1ccc(OCCn2ccc3c(C(=O)N4CCC5(CC/C(=C\C(=O)c6nc(Cl)c(N)nc6N)N5)CC4)cccc32)cc1.

What is the InChIKey of (2E)-2-[8-[1-[2-(4-tert-butylphenoxy)ethyl]indole-4-carbonyl]-1,8-diazaspiro[4.5]decan-2-ylidene]-1-(3,5-diamino-6-chloropyrazin-2-yl)ethanone?

The InChIKey is UZGJGYJLYMNJJC-XTQSDGFTSA-N. The full InChI is InChI=1S/C35H40ClN7O3/c1-34(2,3)22-7-9-24(10-8-22)46-20-19-42-16-12-25-26(5-4-6-27(25)42)33(45)43-17-14-35(15-18-43)13-11-23(41-35)21-28(44)29-31(37)40-32(38)30(36)39-29/h4-10,12,16,21,41H,11,13-15,17-20H2,1-3H3,(H4,37,38,40)/b23-21+.

What are the key properties of (2E)-2-[8-[1-[2-(4-tert-butylphenoxy)ethyl]indole-4-carbonyl]-1,8-diazaspiro[4.5]decan-2-ylidene]-1-(3,5-diamino-6-chloropyrazin-2-yl)ethanone?

(2E)-2-[8-[1-[2-(4-tert-butylphenoxy)ethyl]indole-4-carbonyl]-1,8-diazaspiro[4.5]decan-2-ylidene]-1-(3,5-diamino-6-chloropyrazin-2-yl)ethanone has a molecular weight of 642.20 g/mol, XLogP of 5.75, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[8-[1-[2-(4-tert-butylphenoxy)ethyl]indole-4-carbonyl]-1,8-diazaspiro[4.5]decan-2-ylidene]-1-(3,5-diamino-6-chloropyrazin-2-yl)ethanone is sourced from PubChem (CID 58447545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).