4-(6-bromo-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)-N-[2-(1H-indol-3-yl)ethyl]butanamide

C22H27BrN4O3 — CID 78328422

IUPAC4-(6-bromo-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)-N-[2-(1H-indol-3-yl)ethyl]butanamide
SMILESO=C(CCCN1C(=O)NC2CCC(Br)CC2C1=O)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C22H27BrN4O3/c23-15-7-8-19-17(12-15)21(29)27(22(30)26-19)11-3-6-20(28)24-10-9-14-13-25-18-5-2-1-4-16(14)18/h1-2,4-5,13,15,17,19,25H,3,6-12H2,(H,24,28)(H,26,30)
InChIKeyYCCAIXXGMYCKHF-UHFFFAOYSA-N
MW475.39 g/mol
LogP3.09
Rot. Bonds7

About 4-(6-bromo-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)-N-[2-(1H-indol-3-yl)ethyl]butanamide

4-(6-bromo-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)-N-[2-(1H-indol-3-yl)ethyl]butanamide (PubChem CID 78328422) has the molecular formula C22H27BrN4O3 and a molecular weight of 475.39 g/mol. Its IUPAC name is 4-(6-bromo-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)-N-[2-(1H-indol-3-yl)ethyl]butanamide.

Molecular Properties

Compound Name4-(6-bromo-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)-N-[2-(1H-indol-3-yl)ethyl]butanamide
PubChem CID78328422
Molecular FormulaC22H27BrN4O3
Molecular Weight475.39 g/mol
Exact Mass474.13
IUPAC Name4-(6-bromo-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)-N-[2-(1H-indol-3-yl)ethyl]butanamide
SMILESO=C(CCCN1C(=O)NC2CCC(Br)CC2C1=O)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C22H27BrN4O3/c23-15-7-8-19-17(12-15)21(29)27(22(30)26-19)11-3-6-20(28)24-10-9-14-13-25-18-5-2-1-4-16(14)18/h1-2,4-5,13,15,17,19,25H,3,6-12H2,(H,24,28)(H,26,30)
InChIKeyYCCAIXXGMYCKHF-UHFFFAOYSA-N
XLogP3.09
TPSA94.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.39
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(6-bromo-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)-N-[2-(1H-indol-3-yl)ethyl]butanamide with MolForge

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Related Compounds

4-(6-bromo-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)-N-[2-(1H-indol-3-yl)ethyl]butanamide
CID 78352056
methyl 3-[6-[2-(1H-indol-3-yl)ethylamino]-6-oxohexyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
CID 156592689
N-[2-(1H-indol-3-yl)ethyl]-2,4-dioxo-3-pentyl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide
CID 156591480
N-[2-(1H-indol-3-yl)ethyl]-6-pyrrol-1-ylhexanamide
CID 127253981
3-(1H-indol-3-yl)-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 10664257
2-[(3S)-3-hydroxypiperidin-1-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 51924548
3-[(4R)-1-[2-(1H-indol-3-yl)ethyl]-2,5-dioxoimidazolidin-4-yl]-N-(3-phenylpropyl)propanamide
CID 51842013
6-amino-N-[2-(1H-indol-3-yl)ethyl]hexanamide
CID 61259839
3-[1-[2-(1H-indol-3-yl)ethyl]-2,5-dioxoimidazolidin-4-yl]-N-(3-methylbutyl)propanamide
CID 73257190
7-amino-N-[2-(1H-indol-3-yl)ethyl]heptanamide;hydrochloride
CID 75493600
N-[6-[2-(1H-indol-3-yl)ethylamino]-6-oxohexyl]benzamide
CID 4144351
3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 71754941

Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)-N-[2-(1H-indol-3-yl)ethyl]butanamide?
The IUPAC name of 4-(6-bromo-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)-N-[2-(1H-indol-3-yl)ethyl]butanamide (CID 78328422) is 4-(6-bromo-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)-N-[2-(1H-indol-3-yl)ethyl]butanamide.
What is the SMILES notation for 4-(6-bromo-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)-N-[2-(1H-indol-3-yl)ethyl]butanamide?
The canonical SMILES for 4-(6-bromo-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)-N-[2-(1H-indol-3-yl)ethyl]butanamide is O=C(CCCN1C(=O)NC2CCC(Br)CC2C1=O)NCCc1c[nH]c2ccccc12.
What is the InChIKey of 4-(6-bromo-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)-N-[2-(1H-indol-3-yl)ethyl]butanamide?
The InChIKey is YCCAIXXGMYCKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN4O3/c23-15-7-8-19-17(12-15)21(29)27(22(30)26-19)11-3-6-20(28)24-10-9-14-13-25-18-5-2-1-4-16(14)18/h1-2,4-5,13,15,17,19,25H,3,6-12H2,(H,24,28)(H,26,30).
What are the key properties of 4-(6-bromo-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)-N-[2-(1H-indol-3-yl)ethyl]butanamide?
4-(6-bromo-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)-N-[2-(1H-indol-3-yl)ethyl]butanamide has a molecular weight of 475.39 g/mol, XLogP of 3.09, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)-N-[2-(1H-indol-3-yl)ethyl]butanamide is sourced from PubChem (CID 78328422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).