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

C33H37ClN4O4 — CID 146585904

IUPAC2-[5-chloro-2-(cyclopropylmethyl)-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(CC3CC3)c(C(=O)N3CCc4c(cccc4OC)C3)c3cc(Cl)cc(C)c32)C1
InChIInChI=1S/C33H37ClN4O4/c1-5-29(39)37-17-24(18-37)35(3)30(40)19-38-27(14-21-9-10-21)31(26-15-23(34)13-20(2)32(26)38)33(41)36-12-11-25-22(16-36)7-6-8-28(25)42-4/h5-8,13,15,21,24H,1,9-12,14,16-19H2,2-4H3
InChIKeyIYFNZTVIFQFNAI-UHFFFAOYSA-N
MW589.14 g/mol
LogP4.62
Rot. Bonds8

About 2-[5-chloro-2-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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 146585904) has the molecular formula C33H37ClN4O4 and a molecular weight of 589.14 g/mol. Its IUPAC name is 2-[5-chloro-2-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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 CID146585904
Molecular FormulaC33H37ClN4O4
Molecular Weight589.14 g/mol
Exact Mass588.25
IUPAC Name2-[5-chloro-2-(cyclopropylmethyl)-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(CC3CC3)c(C(=O)N3CCc4c(cccc4OC)C3)c3cc(Cl)cc(C)c32)C1
InChIInChI=1S/C33H37ClN4O4/c1-5-29(39)37-17-24(18-37)35(3)30(40)19-38-27(14-21-9-10-21)31(26-15-23(34)13-20(2)32(26)38)33(41)36-12-11-25-22(16-36)7-6-8-28(25)42-4/h5-8,13,15,21,24H,1,9-12,14,16-19H2,2-4H3
InChIKeyIYFNZTVIFQFNAI-UHFFFAOYSA-N
XLogP4.62
TPSA75.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.14
LogP ≤ 54.62
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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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 146585904) is 2-[5-chloro-2-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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(CC3CC3)c(C(=O)N3CCc4c(cccc4OC)C3)c3cc(Cl)cc(C)c32)C1.
What is the InChIKey of 2-[5-chloro-2-(cyclopropylmethyl)-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 IYFNZTVIFQFNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37ClN4O4/c1-5-29(39)37-17-24(18-37)35(3)30(40)19-38-27(14-21-9-10-21)31(26-15-23(34)13-20(2)32(26)38)33(41)36-12-11-25-22(16-36)7-6-8-28(25)42-4/h5-8,13,15,21,24H,1,9-12,14,16-19H2,2-4H3.
What are the key properties of 2-[5-chloro-2-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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 589.14 g/mol, XLogP of 4.62, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-(cyclopropylmethyl)-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 146585904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).