N-(3,3-dimethyl-10-phenyl-2,4-dihydropyrimido[1,2-a]indol-10-yl)butanamide;hydrochloride

C23H28ClN3O — CID 45264030

IUPACN-(3,3-dimethyl-10-phenyl-2,4-dihydropyrimido[1,2-a]indol-10-yl)butanamide;hydrochloride
SMILESCCCC(=O)NC1(c2ccccc2)C2=NCC(C)(C)CN2c2ccccc21.Cl
InChIInChI=1S/C23H27N3O.ClH/c1-4-10-20(27)25-23(17-11-6-5-7-12-17)18-13-8-9-14-19(18)26-16-22(2,3)15-24-21(23)26;/h5-9,11-14H,4,10,15-16H2,1-3H3,(H,25,27);1H
InChIKeyJXXMYXWJXCGIRC-UHFFFAOYSA-N
MW397.95 g/mol
LogP4.53
Rot. Bonds4

About N-(3,3-dimethyl-10-phenyl-2,4-dihydropyrimido[1,2-a]indol-10-yl)butanamide;hydrochloride

N-(3,3-dimethyl-10-phenyl-2,4-dihydropyrimido[1,2-a]indol-10-yl)butanamide;hydrochloride (PubChem CID 45264030) has the molecular formula C23H28ClN3O and a molecular weight of 397.95 g/mol. Its IUPAC name is N-(3,3-dimethyl-10-phenyl-2,4-dihydropyrimido[1,2-a]indol-10-yl)butanamide;hydrochloride.

Molecular Properties

Compound NameN-(3,3-dimethyl-10-phenyl-2,4-dihydropyrimido[1,2-a]indol-10-yl)butanamide;hydrochloride
PubChem CID45264030
Molecular FormulaC23H28ClN3O
Molecular Weight397.95 g/mol
Exact Mass397.19
IUPAC NameN-(3,3-dimethyl-10-phenyl-2,4-dihydropyrimido[1,2-a]indol-10-yl)butanamide;hydrochloride
SMILESCCCC(=O)NC1(c2ccccc2)C2=NCC(C)(C)CN2c2ccccc21.Cl
InChIInChI=1S/C23H27N3O.ClH/c1-4-10-20(27)25-23(17-11-6-5-7-12-17)18-13-8-9-14-19(18)26-16-22(2,3)15-24-21(23)26;/h5-9,11-14H,4,10,15-16H2,1-3H3,(H,25,27);1H
InChIKeyJXXMYXWJXCGIRC-UHFFFAOYSA-N
XLogP4.53
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.95
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethyl-10-phenyl-2,4-dihydropyrimido[1,2-a]indol-10-yl)butanamide;hydrochloride?
The IUPAC name of N-(3,3-dimethyl-10-phenyl-2,4-dihydropyrimido[1,2-a]indol-10-yl)butanamide;hydrochloride (CID 45264030) is N-(3,3-dimethyl-10-phenyl-2,4-dihydropyrimido[1,2-a]indol-10-yl)butanamide;hydrochloride.
What is the SMILES notation for N-(3,3-dimethyl-10-phenyl-2,4-dihydropyrimido[1,2-a]indol-10-yl)butanamide;hydrochloride?
The canonical SMILES for N-(3,3-dimethyl-10-phenyl-2,4-dihydropyrimido[1,2-a]indol-10-yl)butanamide;hydrochloride is CCCC(=O)NC1(c2ccccc2)C2=NCC(C)(C)CN2c2ccccc21.Cl.
What is the InChIKey of N-(3,3-dimethyl-10-phenyl-2,4-dihydropyrimido[1,2-a]indol-10-yl)butanamide;hydrochloride?
The InChIKey is JXXMYXWJXCGIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O.ClH/c1-4-10-20(27)25-23(17-11-6-5-7-12-17)18-13-8-9-14-19(18)26-16-22(2,3)15-24-21(23)26;/h5-9,11-14H,4,10,15-16H2,1-3H3,(H,25,27);1H.
What are the key properties of N-(3,3-dimethyl-10-phenyl-2,4-dihydropyrimido[1,2-a]indol-10-yl)butanamide;hydrochloride?
N-(3,3-dimethyl-10-phenyl-2,4-dihydropyrimido[1,2-a]indol-10-yl)butanamide;hydrochloride has a molecular weight of 397.95 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethyl-10-phenyl-2,4-dihydropyrimido[1,2-a]indol-10-yl)butanamide;hydrochloride is sourced from PubChem (CID 45264030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).