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

C28H29ClN4O4 — CID 146630894

IUPAC2-[5-chloro-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
SMILESC=CC(=O)N1CC(NC(=O)Cn2c(C)c(C(=O)N3CCc4c(cccc4OC)C3)c3cc(Cl)ccc32)C1
InChIInChI=1S/C28H29ClN4O4/c1-4-26(35)32-14-20(15-32)30-25(34)16-33-17(2)27(22-12-19(29)8-9-23(22)33)28(36)31-11-10-21-18(13-31)6-5-7-24(21)37-3/h4-9,12,20H,1,10-11,13-16H2,2-3H3,(H,30,34)
InChIKeyQGKUIZBLZNWAAC-UHFFFAOYSA-N
MW521.02 g/mol
LogP3.32
Rot. Bonds6

About 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

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 (PubChem CID 146630894) has the molecular formula C28H29ClN4O4 and a molecular weight of 521.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[5-chloro-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
PubChem CID146630894
Molecular FormulaC28H29ClN4O4
Molecular Weight521.02 g/mol
Exact Mass520.19
IUPAC Name2-[5-chloro-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
SMILESC=CC(=O)N1CC(NC(=O)Cn2c(C)c(C(=O)N3CCc4c(cccc4OC)C3)c3cc(Cl)ccc32)C1
InChIInChI=1S/C28H29ClN4O4/c1-4-26(35)32-14-20(15-32)30-25(34)16-33-17(2)27(22-12-19(29)8-9-23(22)33)28(36)31-11-10-21-18(13-31)6-5-7-24(21)37-3/h4-9,12,20H,1,10-11,13-16H2,2-3H3,(H,30,34)
InChIKeyQGKUIZBLZNWAAC-UHFFFAOYSA-N
XLogP3.32
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.02
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)N1CC(NC(=O)Cn2c(C)c(C(=O)N3CCc4c(cccc4OC)C3)c3cc(Cl)ccc32)C1.
What is the InChIKey of 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?
The InChIKey is QGKUIZBLZNWAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O4/c1-4-26(35)32-14-20(15-32)30-25(34)16-33-17(2)27(22-12-19(29)8-9-23(22)33)28(36)31-11-10-21-18(13-31)6-5-7-24(21)37-3/h4-9,12,20H,1,10-11,13-16H2,2-3H3,(H,30,34).
What are the key properties of 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?
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 has a molecular weight of 521.02 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146630894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).