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

C25H25BrN4O3 — CID 146630731

IUPACN-benzyl-5-bromo-N-methyl-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide
SMILESC=CC(=O)N1CC(NC(=O)Cn2cc(C(=O)N(C)Cc3ccccc3)c3cc(Br)ccc32)C1
InChIInChI=1S/C25H25BrN4O3/c1-3-24(32)30-13-19(14-30)27-23(31)16-29-15-21(20-11-18(26)9-10-22(20)29)25(33)28(2)12-17-7-5-4-6-8-17/h3-11,15,19H,1,12-14,16H2,2H3,(H,27,31)
InChIKeyAVLGQWHCPAUISH-UHFFFAOYSA-N
MW509.40 g/mol
LogP3.19
Rot. Bonds7

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

N-benzyl-5-bromo-N-methyl-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide (PubChem CID 146630731) has the molecular formula C25H25BrN4O3 and a molecular weight of 509.40 g/mol. Its IUPAC name is N-benzyl-5-bromo-N-methyl-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-bromo-N-methyl-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide
PubChem CID146630731
Molecular FormulaC25H25BrN4O3
Molecular Weight509.40 g/mol
Exact Mass508.11
IUPAC NameN-benzyl-5-bromo-N-methyl-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide
SMILESC=CC(=O)N1CC(NC(=O)Cn2cc(C(=O)N(C)Cc3ccccc3)c3cc(Br)ccc32)C1
InChIInChI=1S/C25H25BrN4O3/c1-3-24(32)30-13-19(14-30)27-23(31)16-29-15-21(20-11-18(26)9-10-22(20)29)25(33)28(2)12-17-7-5-4-6-8-17/h3-11,15,19H,1,12-14,16H2,2H3,(H,27,31)
InChIKeyAVLGQWHCPAUISH-UHFFFAOYSA-N
XLogP3.19
TPSA74.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.40
LogP ≤ 53.19
H-Bond Donors ≤ 51
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 N-benzyl-5-bromo-N-methyl-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide?
The IUPAC name of N-benzyl-5-bromo-N-methyl-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide (CID 146630731) is N-benzyl-5-bromo-N-methyl-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide.
What is the SMILES notation for N-benzyl-5-bromo-N-methyl-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide?
The canonical SMILES for N-benzyl-5-bromo-N-methyl-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide is C=CC(=O)N1CC(NC(=O)Cn2cc(C(=O)N(C)Cc3ccccc3)c3cc(Br)ccc32)C1.
What is the InChIKey of N-benzyl-5-bromo-N-methyl-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide?
The InChIKey is AVLGQWHCPAUISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN4O3/c1-3-24(32)30-13-19(14-30)27-23(31)16-29-15-21(20-11-18(26)9-10-22(20)29)25(33)28(2)12-17-7-5-4-6-8-17/h3-11,15,19H,1,12-14,16H2,2H3,(H,27,31).
What are the key properties of N-benzyl-5-bromo-N-methyl-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide?
N-benzyl-5-bromo-N-methyl-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide has a molecular weight of 509.40 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-bromo-N-methyl-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide is sourced from PubChem (CID 146630731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).