2-[[2-(1H-indol-3-ylmethyl)-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methoxypropyl)acetamide

C25H25N5O3S — CID 3237004

IUPAC2-[[2-(1H-indol-3-ylmethyl)-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)CSC1=Nc2ccccc2C2=NC(Cc3c[nH]c4ccccc34)C(=O)N12
InChIInChI=1S/C25H25N5O3S/c1-33-12-6-11-26-22(31)15-34-25-29-20-10-5-3-8-18(20)23-28-21(24(32)30(23)25)13-16-14-27-19-9-4-2-7-17(16)19/h2-5,7-10,14,21,27H,6,11-13,15H2,1H3,(H,26,31)
InChIKeyCMLNKHKPNRVCBA-UHFFFAOYSA-N
MW475.57 g/mol
LogP3.26
Rot. Bonds8

About 2-[[2-(1H-indol-3-ylmethyl)-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methoxypropyl)acetamide

2-[[2-(1H-indol-3-ylmethyl)-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methoxypropyl)acetamide (PubChem CID 3237004) has the molecular formula C25H25N5O3S and a molecular weight of 475.57 g/mol. Its IUPAC name is 2-[[2-(1H-indol-3-ylmethyl)-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methoxypropyl)acetamide.

Molecular Properties

Compound Name2-[[2-(1H-indol-3-ylmethyl)-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
PubChem CID3237004
Molecular FormulaC25H25N5O3S
Molecular Weight475.57 g/mol
Exact Mass475.17
IUPAC Name2-[[2-(1H-indol-3-ylmethyl)-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)CSC1=Nc2ccccc2C2=NC(Cc3c[nH]c4ccccc34)C(=O)N12
InChIInChI=1S/C25H25N5O3S/c1-33-12-6-11-26-22(31)15-34-25-29-20-10-5-3-8-18(20)23-28-21(24(32)30(23)25)13-16-14-27-19-9-4-2-7-17(16)19/h2-5,7-10,14,21,27H,6,11-13,15H2,1H3,(H,26,31)
InChIKeyCMLNKHKPNRVCBA-UHFFFAOYSA-N
XLogP3.26
TPSA99.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1H-indol-3-ylmethyl)-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methoxypropyl)acetamide?
The IUPAC name of 2-[[2-(1H-indol-3-ylmethyl)-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methoxypropyl)acetamide (CID 3237004) is 2-[[2-(1H-indol-3-ylmethyl)-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methoxypropyl)acetamide.
What is the SMILES notation for 2-[[2-(1H-indol-3-ylmethyl)-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methoxypropyl)acetamide?
The canonical SMILES for 2-[[2-(1H-indol-3-ylmethyl)-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methoxypropyl)acetamide is COCCCNC(=O)CSC1=Nc2ccccc2C2=NC(Cc3c[nH]c4ccccc34)C(=O)N12.
What is the InChIKey of 2-[[2-(1H-indol-3-ylmethyl)-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methoxypropyl)acetamide?
The InChIKey is CMLNKHKPNRVCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3S/c1-33-12-6-11-26-22(31)15-34-25-29-20-10-5-3-8-18(20)23-28-21(24(32)30(23)25)13-16-14-27-19-9-4-2-7-17(16)19/h2-5,7-10,14,21,27H,6,11-13,15H2,1H3,(H,26,31).
What are the key properties of 2-[[2-(1H-indol-3-ylmethyl)-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methoxypropyl)acetamide?
2-[[2-(1H-indol-3-ylmethyl)-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methoxypropyl)acetamide has a molecular weight of 475.57 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1H-indol-3-ylmethyl)-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 3237004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).