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

C27H29N5O3S — CID 5235872

IUPAC2-[[2-(1H-indol-3-ylmethyl)-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methoxypropyl)butanamide
SMILESCCC(SC1=Nc2ccccc2C2=NC(Cc3c[nH]c4ccccc34)C(=O)N12)C(=O)NCCCOC
InChIInChI=1S/C27H29N5O3S/c1-3-23(25(33)28-13-8-14-35-2)36-27-31-21-12-7-5-10-19(21)24-30-22(26(34)32(24)27)15-17-16-29-20-11-6-4-9-18(17)20/h4-7,9-12,16,22-23,29H,3,8,13-15H2,1-2H3,(H,28,33)
InChIKeyBKDVELHDEGPHON-UHFFFAOYSA-N
MW503.63 g/mol
LogP4.03
Rot. Bonds9

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

2-[[2-(1H-indol-3-ylmethyl)-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methoxypropyl)butanamide (PubChem CID 5235872) has the molecular formula C27H29N5O3S and a molecular weight of 503.63 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)butanamide.

Molecular Properties

Compound Name2-[[2-(1H-indol-3-ylmethyl)-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methoxypropyl)butanamide
PubChem CID5235872
Molecular FormulaC27H29N5O3S
Molecular Weight503.63 g/mol
Exact Mass503.20
IUPAC Name2-[[2-(1H-indol-3-ylmethyl)-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methoxypropyl)butanamide
SMILESCCC(SC1=Nc2ccccc2C2=NC(Cc3c[nH]c4ccccc34)C(=O)N12)C(=O)NCCCOC
InChIInChI=1S/C27H29N5O3S/c1-3-23(25(33)28-13-8-14-35-2)36-27-31-21-12-7-5-10-19(21)24-30-22(26(34)32(24)27)15-17-16-29-20-11-6-4-9-18(17)20/h4-7,9-12,16,22-23,29H,3,8,13-15H2,1-2H3,(H,28,33)
InChIKeyBKDVELHDEGPHON-UHFFFAOYSA-N
XLogP4.03
TPSA99.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.63
LogP ≤ 54.03
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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Related Compounds

N-butyl-2-[[2-(1H-indol-3-ylmethyl)-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetamide
CID 4133275
(2S)-N-(3-methoxypropyl)-2-[[(2R)-3-oxo-2-[3-oxo-3-(2-phenylethylamino)propyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide
CID 98354901
N-(4-ethylphenyl)-2-[[2-(1H-indol-3-ylmethyl)-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetamide
CID 4104352
5-[(2-chlorophenyl)methylsulfanyl]-2-(1H-indol-3-ylmethyl)-2H-imidazo[1,2-c]quinazolin-3-one
CID 4671454
(2R)-N-(4-ethylphenyl)-2-[[(2R)-2-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide
CID 98357613
(2R)-2-[[(2S)-2-benzyl-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(4-chlorophenyl)butanamide
CID 92751122
2-[(2-benzyl-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl)sulfanyl]-N-(2-fluorophenyl)butanamide
CID 20965642
(2S)-2-[[(2R)-2-benzyl-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)butanamide
CID 98331508
(2S)-2-[[(2S)-2-[3-(butylamino)-3-oxopropyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methoxyphenyl)butanamide
CID 98354156
2-[[2-[3-(butylamino)-3-oxopropyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methoxyphenyl)butanamide
CID 22589542
(2S)-N-(4-fluorophenyl)-2-[[(2S)-2-(2-methylpropyl)-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide
CID 92751047
(2S)-N-(2,6-dimethylphenyl)-2-[[(2S)-3-oxo-2-propyl-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide
CID 92750884

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)butanamide?
The IUPAC name of 2-[[2-(1H-indol-3-ylmethyl)-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methoxypropyl)butanamide (CID 5235872) is 2-[[2-(1H-indol-3-ylmethyl)-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methoxypropyl)butanamide.
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)butanamide?
The canonical SMILES for 2-[[2-(1H-indol-3-ylmethyl)-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methoxypropyl)butanamide is CCC(SC1=Nc2ccccc2C2=NC(Cc3c[nH]c4ccccc34)C(=O)N12)C(=O)NCCCOC.
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)butanamide?
The InChIKey is BKDVELHDEGPHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3S/c1-3-23(25(33)28-13-8-14-35-2)36-27-31-21-12-7-5-10-19(21)24-30-22(26(34)32(24)27)15-17-16-29-20-11-6-4-9-18(17)20/h4-7,9-12,16,22-23,29H,3,8,13-15H2,1-2H3,(H,28,33).
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)butanamide?
2-[[2-(1H-indol-3-ylmethyl)-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methoxypropyl)butanamide has a molecular weight of 503.63 g/mol, XLogP of 4.03, 9 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)butanamide is sourced from PubChem (CID 5235872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).