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

C23H27ClFN3O3 — CID 155693764

IUPAC1-[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
SMILESC=C=C(/C=C\N(C)C)c1cc(Cl)c(F)c2c1c1c(n2CCOC)CCN(C(=O)CO)C1
InChIInChI=1S/C23H27ClFN3O3/c1-5-15(6-8-26(2)3)16-12-18(24)22(25)23-21(16)17-13-27(20(30)14-29)9-7-19(17)28(23)10-11-31-4/h6,8,12,29H,1,7,9-11,13-14H2,2-4H3/b8-6-
InChIKeyWBYWJZAUISGVKC-VURMDHGXSA-N
MW447.94 g/mol
LogP3.20
Rot. Bonds7

About 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

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 (PubChem CID 155693764) has the molecular formula C23H27ClFN3O3 and a molecular weight of 447.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID155693764
Molecular FormulaC23H27ClFN3O3
Molecular Weight447.94 g/mol
Exact Mass447.17
IUPAC Name1-[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
SMILESC=C=C(/C=C\N(C)C)c1cc(Cl)c(F)c2c1c1c(n2CCOC)CCN(C(=O)CO)C1
InChIInChI=1S/C23H27ClFN3O3/c1-5-15(6-8-26(2)3)16-12-18(24)22(25)23-21(16)17-13-27(20(30)14-29)9-7-19(17)28(23)10-11-31-4/h6,8,12,29H,1,7,9-11,13-14H2,2-4H3/b8-6-
InChIKeyWBYWJZAUISGVKC-VURMDHGXSA-N
XLogP3.20
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.94
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

1-[7-chloro-6-fluoro-9-[(3R)-3-methylpyrrolidin-1-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
CID 139387878
1-(7-chloro-6-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)propan-1-one
CID 139387815
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
1-(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 126790269
6-ethyl-1-(2-methoxyethyl)-2-oxo-7,8-dihydro-5H-1,6-naphthyridine-3-carbohydrazide
CID 82521395
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
1-(8-bromo-7-chloro-6-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-hydroxyethanone
CID 147848348
1-(4,5-dichloro-3,6-dihydro-2H-pyridin-1-yl)-2-methoxyethanone
CID 130612875
1-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl]-2-hydroxyethanone
CID 169147824
(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
1-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(2-methoxyethoxy)ethanone
CID 108727006
6-[4-(dimethylamino)benzoyl]-2-(2-methoxyethyl)-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-3-one
CID 91894524

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C=C(/C=C\N(C)C)c1cc(Cl)c(F)c2c1c1c(n2CCOC)CCN(C(=O)CO)C1.
What is the InChIKey of 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?
The InChIKey is WBYWJZAUISGVKC-VURMDHGXSA-N. The full InChI is InChI=1S/C23H27ClFN3O3/c1-5-15(6-8-26(2)3)16-12-18(24)22(25)23-21(16)17-13-27(20(30)14-29)9-7-19(17)28(23)10-11-31-4/h6,8,12,29H,1,7,9-11,13-14H2,2-4H3/b8-6-.
What are the key properties of 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?
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 has a molecular weight of 447.94 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155693764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).