1-[5-chloro-2-methyl-3-(2-propan-2-ylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;2-(5-chloro-2-pyrimidin-2-ylindol-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide

C47H47Cl2N7O4 — CID 159814587

IUPAC1-[5-chloro-2-methyl-3-(2-propan-2-ylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;2-(5-chloro-2-pyrimidin-2-ylindol-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide
SMILESC=CC(=O)N1CC(CC(=O)Cn2c(C)c(-c3ccccc3C(C)C)c3cc(Cl)ccc32)C1.C=CC(=O)N1CC(NC(=O)Cn2c(-c3ncccn3)cc3cc(Cl)ccc32)C1
InChIInChI=1S/C27H29ClN2O2.C20H18ClN5O2/c1-5-26(32)29-14-19(15-29)12-21(31)16-30-18(4)27(24-13-20(28)10-11-25(24)30)23-9-7-6-8-22(23)17(2)3;1-2-19(28)25-10-15(11-25)24-18(27)12-26-16-5-4-14(21)8-13(16)9-17(26)20-22-6-3-7-23-20/h5-11,13,17,19H,1,12,14-16H2,2-4H3;2-9,15H,1,10-12H2,(H,24,27)
InChIKeyNLLKDFPFBDJCBR-UHFFFAOYSA-N
MW844.84 g/mol
LogP8.26
Rot. Bonds12

About 1-[5-chloro-2-methyl-3-(2-propan-2-ylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;2-(5-chloro-2-pyrimidin-2-ylindol-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide

1-[5-chloro-2-methyl-3-(2-propan-2-ylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;2-(5-chloro-2-pyrimidin-2-ylindol-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide (PubChem CID 159814587) has the molecular formula C47H47Cl2N7O4 and a molecular weight of 844.84 g/mol. Its IUPAC name is 1-[5-chloro-2-methyl-3-(2-propan-2-ylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;2-(5-chloro-2-pyrimidin-2-ylindol-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide.

Molecular Properties

Compound Name1-[5-chloro-2-methyl-3-(2-propan-2-ylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;2-(5-chloro-2-pyrimidin-2-ylindol-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide
PubChem CID159814587
Molecular FormulaC47H47Cl2N7O4
Molecular Weight844.84 g/mol
Exact Mass843.31
IUPAC Name1-[5-chloro-2-methyl-3-(2-propan-2-ylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;2-(5-chloro-2-pyrimidin-2-ylindol-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide
SMILESC=CC(=O)N1CC(CC(=O)Cn2c(C)c(-c3ccccc3C(C)C)c3cc(Cl)ccc32)C1.C=CC(=O)N1CC(NC(=O)Cn2c(-c3ncccn3)cc3cc(Cl)ccc32)C1
InChIInChI=1S/C27H29ClN2O2.C20H18ClN5O2/c1-5-26(32)29-14-19(15-29)12-21(31)16-30-18(4)27(24-13-20(28)10-11-25(24)30)23-9-7-6-8-22(23)17(2)3;1-2-19(28)25-10-15(11-25)24-18(27)12-26-16-5-4-14(21)8-13(16)9-17(26)20-22-6-3-7-23-20/h5-11,13,17,19H,1,12,14-16H2,2-4H3;2-9,15H,1,10-12H2,(H,24,27)
InChIKeyNLLKDFPFBDJCBR-UHFFFAOYSA-N
XLogP8.26
TPSA122.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.84
LogP ≤ 58.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 1-[5-chloro-2-methyl-3-(2-propan-2-ylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;2-(5-chloro-2-pyrimidin-2-ylindol-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
The IUPAC name of 1-[5-chloro-2-methyl-3-(2-propan-2-ylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;2-(5-chloro-2-pyrimidin-2-ylindol-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide (CID 159814587) is 1-[5-chloro-2-methyl-3-(2-propan-2-ylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;2-(5-chloro-2-pyrimidin-2-ylindol-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide.
What is the SMILES notation for 1-[5-chloro-2-methyl-3-(2-propan-2-ylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;2-(5-chloro-2-pyrimidin-2-ylindol-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
The canonical SMILES for 1-[5-chloro-2-methyl-3-(2-propan-2-ylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;2-(5-chloro-2-pyrimidin-2-ylindol-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide is C=CC(=O)N1CC(CC(=O)Cn2c(C)c(-c3ccccc3C(C)C)c3cc(Cl)ccc32)C1.C=CC(=O)N1CC(NC(=O)Cn2c(-c3ncccn3)cc3cc(Cl)ccc32)C1.
What is the InChIKey of 1-[5-chloro-2-methyl-3-(2-propan-2-ylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;2-(5-chloro-2-pyrimidin-2-ylindol-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
The InChIKey is NLLKDFPFBDJCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O2.C20H18ClN5O2/c1-5-26(32)29-14-19(15-29)12-21(31)16-30-18(4)27(24-13-20(28)10-11-25(24)30)23-9-7-6-8-22(23)17(2)3;1-2-19(28)25-10-15(11-25)24-18(27)12-26-16-5-4-14(21)8-13(16)9-17(26)20-22-6-3-7-23-20/h5-11,13,17,19H,1,12,14-16H2,2-4H3;2-9,15H,1,10-12H2,(H,24,27).
What are the key properties of 1-[5-chloro-2-methyl-3-(2-propan-2-ylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;2-(5-chloro-2-pyrimidin-2-ylindol-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
1-[5-chloro-2-methyl-3-(2-propan-2-ylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;2-(5-chloro-2-pyrimidin-2-ylindol-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide has a molecular weight of 844.84 g/mol, XLogP of 8.26, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-methyl-3-(2-propan-2-ylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;2-(5-chloro-2-pyrimidin-2-ylindol-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide is sourced from PubChem (CID 159814587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).