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

C31H35ClN4O4 — CID 146585894

IUPAC2-[5-chloro-2-ethyl-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-methylindol-1-yl]-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide
SMILESC=CC(=O)N1CC(N(C)C(=O)Cn2c(CC)c(C(=O)N3CCc4c(cccc4OC)C3)c3cc(Cl)cc(C)c32)C1
InChIInChI=1S/C31H35ClN4O4/c1-6-25-29(31(39)34-12-11-23-20(15-34)9-8-10-26(23)40-5)24-14-21(32)13-19(3)30(24)36(25)18-28(38)33(4)22-16-35(17-22)27(37)7-2/h7-10,13-14,22H,2,6,11-12,15-18H2,1,3-5H3
InChIKeyDFJZGECTEKEWTM-UHFFFAOYSA-N
MW563.10 g/mol
LogP4.23
Rot. Bonds7

About 2-[5-chloro-2-ethyl-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-methylindol-1-yl]-N-methyl-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-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide (PubChem CID 146585894) has the molecular formula C31H35ClN4O4 and a molecular weight of 563.10 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-methyl-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-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide
PubChem CID146585894
Molecular FormulaC31H35ClN4O4
Molecular Weight563.10 g/mol
Exact Mass562.23
IUPAC Name2-[5-chloro-2-ethyl-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-methylindol-1-yl]-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide
SMILESC=CC(=O)N1CC(N(C)C(=O)Cn2c(CC)c(C(=O)N3CCc4c(cccc4OC)C3)c3cc(Cl)cc(C)c32)C1
InChIInChI=1S/C31H35ClN4O4/c1-6-25-29(31(39)34-12-11-23-20(15-34)9-8-10-26(23)40-5)24-14-21(32)13-19(3)30(24)36(25)18-28(38)33(4)22-16-35(17-22)27(37)7-2/h7-10,13-14,22H,2,6,11-12,15-18H2,1,3-5H3
InChIKeyDFJZGECTEKEWTM-UHFFFAOYSA-N
XLogP4.23
TPSA75.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.10
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-methyl-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-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide (CID 146585894) is 2-[5-chloro-2-ethyl-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-methylindol-1-yl]-N-methyl-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-methyl-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-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide is C=CC(=O)N1CC(N(C)C(=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-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
The InChIKey is DFJZGECTEKEWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClN4O4/c1-6-25-29(31(39)34-12-11-23-20(15-34)9-8-10-26(23)40-5)24-14-21(32)13-19(3)30(24)36(25)18-28(38)33(4)22-16-35(17-22)27(37)7-2/h7-10,13-14,22H,2,6,11-12,15-18H2,1,3-5H3.
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-methyl-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-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide has a molecular weight of 563.10 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 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-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide is sourced from PubChem (CID 146585894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).