(2R)-1-[9-(1-amino-3-methyliminoprop-1-enyl)-6,7-dichloro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxypropan-1-one

C19H22Cl2N4O2 — CID 174099624

IUPAC(2R)-1-[9-(1-amino-3-methyliminoprop-1-enyl)-6,7-dichloro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxypropan-1-one
SMILESC/N=C/C=C(N)c1cc(Cl)c(Cl)c2c1c1c(n2C)CCN(C(=O)[C@@H](C)O)C1
InChIInChI=1S/C19H22Cl2N4O2/c1-10(26)19(27)25-7-5-15-12(9-25)16-11(14(22)4-6-23-2)8-13(20)17(21)18(16)24(15)3/h4,6,8,10,26H,5,7,9,22H2,1-3H3/b14-4?,23-6+/t10-/m1/s1
InChIKeyZCRWOYUDMXOOLY-DDRYXEBWSA-N
MW409.32 g/mol
LogP2.75
Rot. Bonds3

About (2R)-1-[9-(1-amino-3-methyliminoprop-1-enyl)-6,7-dichloro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxypropan-1-one

(2R)-1-[9-(1-amino-3-methyliminoprop-1-enyl)-6,7-dichloro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxypropan-1-one (PubChem CID 174099624) has the molecular formula C19H22Cl2N4O2 and a molecular weight of 409.32 g/mol. Its IUPAC name is (2R)-1-[9-(1-amino-3-methyliminoprop-1-enyl)-6,7-dichloro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxypropan-1-one.

Molecular Properties

Compound Name(2R)-1-[9-(1-amino-3-methyliminoprop-1-enyl)-6,7-dichloro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxypropan-1-one
PubChem CID174099624
Molecular FormulaC19H22Cl2N4O2
Molecular Weight409.32 g/mol
Exact Mass408.11
IUPAC Name(2R)-1-[9-(1-amino-3-methyliminoprop-1-enyl)-6,7-dichloro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxypropan-1-one
SMILESC/N=C/C=C(N)c1cc(Cl)c(Cl)c2c1c1c(n2C)CCN(C(=O)[C@@H](C)O)C1
InChIInChI=1S/C19H22Cl2N4O2/c1-10(26)19(27)25-7-5-15-12(9-25)16-11(14(22)4-6-23-2)8-13(20)17(21)18(16)24(15)3/h4,6,8,10,26H,5,7,9,22H2,1-3H3/b14-4?,23-6+/t10-/m1/s1
InChIKeyZCRWOYUDMXOOLY-DDRYXEBWSA-N
XLogP2.75
TPSA83.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.32
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2R)-1-[9-(1-amino-3-methyliminoprop-1-enyl)-6,7-dichloro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxypropan-1-one with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 6,7-dichloro-9-hydroxy-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 176755327
(2R)-1-(7,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropan-1-one
CID 167839462
2-amino-1-[6,7-dichloro-5-methyl-9-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethanone;ethane
CID 169147834
1-[9-[(Z)-1-amino-3-[2-(methylamino)ethylimino]prop-1-enyl]-6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
CID 172580115
2-[[(Z)-3-amino-3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]prop-2-enylidene]amino]-N-(9-aminononyl)acetamide
CID 172579979
1-(7-chloro-6-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)propan-1-one
CID 139387815
(3,4-dichlorophenyl)-(5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)methanone
CID 113089087
(2R)-2-hydroxy-1-(3-phenyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)propan-1-one
CID 95212543
(2S)-2-amino-1-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpentan-1-one
CID 119813567
1-[7-chloro-6-(2,2-difluoroethoxy)-5-methyl-9-(1-propylpyrazol-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
CID 155117349
10-bromo-7,8-dichloro-5-(2-hydroxypropyl)-6-methyl-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one
CID 171774968
1-[7-chloro-9-[(4Z)-5-(dimethylamino)penta-1,2,4-trien-3-yl]-6-fluoro-5-(2-methoxyethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
CID 155693764

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[9-(1-amino-3-methyliminoprop-1-enyl)-6,7-dichloro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxypropan-1-one?
The IUPAC name of (2R)-1-[9-(1-amino-3-methyliminoprop-1-enyl)-6,7-dichloro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxypropan-1-one (CID 174099624) is (2R)-1-[9-(1-amino-3-methyliminoprop-1-enyl)-6,7-dichloro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxypropan-1-one.
What is the SMILES notation for (2R)-1-[9-(1-amino-3-methyliminoprop-1-enyl)-6,7-dichloro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxypropan-1-one?
The canonical SMILES for (2R)-1-[9-(1-amino-3-methyliminoprop-1-enyl)-6,7-dichloro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxypropan-1-one is C/N=C/C=C(N)c1cc(Cl)c(Cl)c2c1c1c(n2C)CCN(C(=O)[C@@H](C)O)C1.
What is the InChIKey of (2R)-1-[9-(1-amino-3-methyliminoprop-1-enyl)-6,7-dichloro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxypropan-1-one?
The InChIKey is ZCRWOYUDMXOOLY-DDRYXEBWSA-N. The full InChI is InChI=1S/C19H22Cl2N4O2/c1-10(26)19(27)25-7-5-15-12(9-25)16-11(14(22)4-6-23-2)8-13(20)17(21)18(16)24(15)3/h4,6,8,10,26H,5,7,9,22H2,1-3H3/b14-4?,23-6+/t10-/m1/s1.
What are the key properties of (2R)-1-[9-(1-amino-3-methyliminoprop-1-enyl)-6,7-dichloro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxypropan-1-one?
(2R)-1-[9-(1-amino-3-methyliminoprop-1-enyl)-6,7-dichloro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxypropan-1-one has a molecular weight of 409.32 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[9-(1-amino-3-methyliminoprop-1-enyl)-6,7-dichloro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxypropan-1-one is sourced from PubChem (CID 174099624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).