N,N-dimethyl-2-[1-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]pyrrolo[3,2-b]pyridin-3-yl]ethanamine;formic acid

C22H28N4O4S — CID 159561874

IUPACN,N-dimethyl-2-[1-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]pyrrolo[3,2-b]pyridin-3-yl]ethanamine;formic acid
SMILESCN(C)CCc1cn(S(=O)(=O)c2ccc3c(c2)CCCN3C)c2cccnc12.O=CO
InChIInChI=1S/C21H26N4O2S.CH2O2/c1-23(2)13-10-17-15-25(20-7-4-11-22-21(17)20)28(26,27)18-8-9-19-16(14-18)6-5-12-24(19)3;2-1-3/h4,7-9,11,14-15H,5-6,10,12-13H2,1-3H3;1H,(H,2,3)
InChIKeyMGSMNDFKIKOJDM-UHFFFAOYSA-N
MW444.56 g/mol
LogP2.46
Rot. Bonds5

About N,N-dimethyl-2-[1-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]pyrrolo[3,2-b]pyridin-3-yl]ethanamine;formic acid

N,N-dimethyl-2-[1-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]pyrrolo[3,2-b]pyridin-3-yl]ethanamine;formic acid (PubChem CID 159561874) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is N,N-dimethyl-2-[1-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]pyrrolo[3,2-b]pyridin-3-yl]ethanamine;formic acid.

Molecular Properties

Compound NameN,N-dimethyl-2-[1-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]pyrrolo[3,2-b]pyridin-3-yl]ethanamine;formic acid
PubChem CID159561874
Molecular FormulaC22H28N4O4S
Molecular Weight444.56 g/mol
Exact Mass444.18
IUPAC NameN,N-dimethyl-2-[1-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]pyrrolo[3,2-b]pyridin-3-yl]ethanamine;formic acid
SMILESCN(C)CCc1cn(S(=O)(=O)c2ccc3c(c2)CCCN3C)c2cccnc12.O=CO
InChIInChI=1S/C21H26N4O2S.CH2O2/c1-23(2)13-10-17-15-25(20-7-4-11-22-21(17)20)28(26,27)18-8-9-19-16(14-18)6-5-12-24(19)3;2-1-3/h4,7-9,11,14-15H,5-6,10,12-13H2,1-3H3;1H,(H,2,3)
InChIKeyMGSMNDFKIKOJDM-UHFFFAOYSA-N
XLogP2.46
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-2-[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]pyrrolo[3,2-b]pyridin-3-yl]ethanamine
CID 44624863
1-(benzenesulfonyl)-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolo[3,2-b]pyridine;formic acid
CID 157153001
formic acid;2-[1-[3-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]sulfonylpyrrolo[3,2-b]pyridin-3-yl]-N-methylethanamine
CID 159946943
7-[3-(2-aminoethyl)pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-1H-naphthalen-2-one
CID 59176286
4-methyl-7-[3-(1-methylpiperidin-4-yl)pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 25191874
1-methyl-6-methylsulfonyl-3,4-dihydro-2H-quinoline
CID 118445980
1-(4-chlorophenyl)sulfonyl-3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]pyrrolo[3,2-b]pyridine
CID 44603430
2-[1-(3-fluorophenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylethanamine
CID 22663097
N',N'-dimethyl-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]ethane-1,2-diamine
CID 62072227
formic acid;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-pyridin-3-ylsulfonylpyrrolo[3,2-b]pyridine
CID 159076413
4-[3-[2-(dimethylamino)ethyl]indol-1-yl]sulfonylaniline
CID 23757270
N',N'-dimethyl-N-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethane-1,2-diamine
CID 82539703

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[1-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]pyrrolo[3,2-b]pyridin-3-yl]ethanamine;formic acid?
The IUPAC name of N,N-dimethyl-2-[1-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]pyrrolo[3,2-b]pyridin-3-yl]ethanamine;formic acid (CID 159561874) is N,N-dimethyl-2-[1-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]pyrrolo[3,2-b]pyridin-3-yl]ethanamine;formic acid.
What is the SMILES notation for N,N-dimethyl-2-[1-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]pyrrolo[3,2-b]pyridin-3-yl]ethanamine;formic acid?
The canonical SMILES for N,N-dimethyl-2-[1-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]pyrrolo[3,2-b]pyridin-3-yl]ethanamine;formic acid is CN(C)CCc1cn(S(=O)(=O)c2ccc3c(c2)CCCN3C)c2cccnc12.O=CO.
What is the InChIKey of N,N-dimethyl-2-[1-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]pyrrolo[3,2-b]pyridin-3-yl]ethanamine;formic acid?
The InChIKey is MGSMNDFKIKOJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S.CH2O2/c1-23(2)13-10-17-15-25(20-7-4-11-22-21(17)20)28(26,27)18-8-9-19-16(14-18)6-5-12-24(19)3;2-1-3/h4,7-9,11,14-15H,5-6,10,12-13H2,1-3H3;1H,(H,2,3).
What are the key properties of N,N-dimethyl-2-[1-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]pyrrolo[3,2-b]pyridin-3-yl]ethanamine;formic acid?
N,N-dimethyl-2-[1-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]pyrrolo[3,2-b]pyridin-3-yl]ethanamine;formic acid has a molecular weight of 444.56 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[1-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]pyrrolo[3,2-b]pyridin-3-yl]ethanamine;formic acid is sourced from PubChem (CID 159561874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).