2-[5-chloro-2-ethyl-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide

C30H33ClN4O4 — CID 146585900

IUPAC2-[5-chloro-2-ethyl-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
SMILESC=CC(=O)N1CC(NC(=O)Cn2c(CC)c(C(=O)N3CCc4c(cccc4OC)C3)c3cc(Cl)cc(C)c32)C1
InChIInChI=1S/C30H33ClN4O4/c1-5-24-28(30(38)33-11-10-22-19(14-33)8-7-9-25(22)39-4)23-13-20(31)12-18(3)29(23)35(24)17-26(36)32-21-15-34(16-21)27(37)6-2/h6-9,12-13,21H,2,5,10-11,14-17H2,1,3-4H3,(H,32,36)
InChIKeyZAIUTXWVYRDUIZ-UHFFFAOYSA-N
MW549.07 g/mol
LogP3.89
Rot. Bonds7

About 2-[5-chloro-2-ethyl-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide

2-[5-chloro-2-ethyl-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide (PubChem CID 146585900) has the molecular formula C30H33ClN4O4 and a molecular weight of 549.07 g/mol. Its IUPAC name is 2-[5-chloro-2-ethyl-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide.

Molecular Properties

Compound Name2-[5-chloro-2-ethyl-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
PubChem CID146585900
Molecular FormulaC30H33ClN4O4
Molecular Weight549.07 g/mol
Exact Mass548.22
IUPAC Name2-[5-chloro-2-ethyl-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
SMILESC=CC(=O)N1CC(NC(=O)Cn2c(CC)c(C(=O)N3CCc4c(cccc4OC)C3)c3cc(Cl)cc(C)c32)C1
InChIInChI=1S/C30H33ClN4O4/c1-5-24-28(30(38)33-11-10-22-19(14-33)8-7-9-25(22)39-4)23-13-20(31)12-18(3)29(23)35(24)17-26(36)32-21-15-34(16-21)27(37)6-2/h6-9,12-13,21H,2,5,10-11,14-17H2,1,3-4H3,(H,32,36)
InChIKeyZAIUTXWVYRDUIZ-UHFFFAOYSA-N
XLogP3.89
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.07
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

8-Chloro-6-(4-methoxy-phenyl)-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one
CID 73335107
K-Ras G12C-IN-4
CID 139600305
2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,7-dimethylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
CID 146585881
2-[5-chloro-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,7-dimethylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
CID 146585884
2-[5-bromo-2-cyclopropyl-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
CID 146585895
2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
CID 146630666
2-[5-chloro-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
CID 146630894
2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
CID 146630907
(S)-3-(3-Chloro-phenyl)-2-{[7-methoxy-2-methyl-1-(2-morpholin-4-yl-ethyl)-1H-indole-3-carbonyl]-amino}-propionic acid methyl ester
CID 44317113
8-Chloro-5,11-bis[2-(dimethylamino)ethyl]-2-methoxyindolo[3,2-c]quinolin-6-one
CID 162648090
(2S)-1-[2-(3-acetyl-5-methoxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]piperidine-2-carboxamide
CID 68284565
(7Z)-18-[2-[2-(4-chlorophenyl)-5-methoxyphenyl]quinolin-6-yl]-17-cyclohexyl-1,4,11-triazatricyclo[11.5.2.016,19]icosa-7,13(20),14,16(19),17-pentaene-3,12-dione
CID 44129418

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-ethyl-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
The IUPAC name of 2-[5-chloro-2-ethyl-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide (CID 146585900) is 2-[5-chloro-2-ethyl-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide.
What is the SMILES notation for 2-[5-chloro-2-ethyl-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
The canonical SMILES for 2-[5-chloro-2-ethyl-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide is C=CC(=O)N1CC(NC(=O)Cn2c(CC)c(C(=O)N3CCc4c(cccc4OC)C3)c3cc(Cl)cc(C)c32)C1.
What is the InChIKey of 2-[5-chloro-2-ethyl-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
The InChIKey is ZAIUTXWVYRDUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN4O4/c1-5-24-28(30(38)33-11-10-22-19(14-33)8-7-9-25(22)39-4)23-13-20(31)12-18(3)29(23)35(24)17-26(36)32-21-15-34(16-21)27(37)6-2/h6-9,12-13,21H,2,5,10-11,14-17H2,1,3-4H3,(H,32,36).
What are the key properties of 2-[5-chloro-2-ethyl-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
2-[5-chloro-2-ethyl-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide has a molecular weight of 549.07 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-ethyl-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide is sourced from PubChem (CID 146585900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).