5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-N-(2-phenylcyclohexyl)indole-3-carboxamide

C29H31BrN4O3 — CID 146630689

IUPAC5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-N-(2-phenylcyclohexyl)indole-3-carboxamide
SMILESC=CC(=O)N1CC(NC(=O)Cn2cc(C(=O)NC3CCCCC3c3ccccc3)c3cc(Br)ccc32)C1
InChIInChI=1S/C29H31BrN4O3/c1-2-28(36)34-15-21(16-34)31-27(35)18-33-17-24(23-14-20(30)12-13-26(23)33)29(37)32-25-11-7-6-10-22(25)19-8-4-3-5-9-19/h2-5,8-9,12-14,17,21-22,25H,1,6-7,10-11,15-16,18H2,(H,31,35)(H,32,37)
InChIKeyXIDPOHOVXJGSQP-UHFFFAOYSA-N
MW563.50 g/mol
LogP4.37
Rot. Bonds7

About 5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-N-(2-phenylcyclohexyl)indole-3-carboxamide

5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-N-(2-phenylcyclohexyl)indole-3-carboxamide (PubChem CID 146630689) has the molecular formula C29H31BrN4O3 and a molecular weight of 563.50 g/mol. Its IUPAC name is 5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-N-(2-phenylcyclohexyl)indole-3-carboxamide.

Molecular Properties

Compound Name5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-N-(2-phenylcyclohexyl)indole-3-carboxamide
PubChem CID146630689
Molecular FormulaC29H31BrN4O3
Molecular Weight563.50 g/mol
Exact Mass562.16
IUPAC Name5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-N-(2-phenylcyclohexyl)indole-3-carboxamide
SMILESC=CC(=O)N1CC(NC(=O)Cn2cc(C(=O)NC3CCCCC3c3ccccc3)c3cc(Br)ccc32)C1
InChIInChI=1S/C29H31BrN4O3/c1-2-28(36)34-15-21(16-34)31-27(35)18-33-17-24(23-14-20(30)12-13-26(23)33)29(37)32-25-11-7-6-10-22(25)19-8-4-3-5-9-19/h2-5,8-9,12-14,17,21-22,25H,1,6-7,10-11,15-16,18H2,(H,31,35)(H,32,37)
InChIKeyXIDPOHOVXJGSQP-UHFFFAOYSA-N
XLogP4.37
TPSA83.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.50
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-N-(2-phenylcyclohexyl)indole-3-carboxamide?
The IUPAC name of 5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-N-(2-phenylcyclohexyl)indole-3-carboxamide (CID 146630689) is 5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-N-(2-phenylcyclohexyl)indole-3-carboxamide.
What is the SMILES notation for 5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-N-(2-phenylcyclohexyl)indole-3-carboxamide?
The canonical SMILES for 5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-N-(2-phenylcyclohexyl)indole-3-carboxamide is C=CC(=O)N1CC(NC(=O)Cn2cc(C(=O)NC3CCCCC3c3ccccc3)c3cc(Br)ccc32)C1.
What is the InChIKey of 5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-N-(2-phenylcyclohexyl)indole-3-carboxamide?
The InChIKey is XIDPOHOVXJGSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31BrN4O3/c1-2-28(36)34-15-21(16-34)31-27(35)18-33-17-24(23-14-20(30)12-13-26(23)33)29(37)32-25-11-7-6-10-22(25)19-8-4-3-5-9-19/h2-5,8-9,12-14,17,21-22,25H,1,6-7,10-11,15-16,18H2,(H,31,35)(H,32,37).
What are the key properties of 5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-N-(2-phenylcyclohexyl)indole-3-carboxamide?
5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-N-(2-phenylcyclohexyl)indole-3-carboxamide has a molecular weight of 563.50 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-N-(2-phenylcyclohexyl)indole-3-carboxamide is sourced from PubChem (CID 146630689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).