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

C30H29BrN4O4 — CID 146630705

IUPAC5-bromo-N-[2-(2-methoxynaphthalen-1-yl)ethyl]-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide
SMILESC=CC(=O)N1CC(NC(=O)Cn2cc(C(=O)NCCc3c(OC)ccc4ccccc34)c3cc(Br)ccc32)C1
InChIInChI=1S/C30H29BrN4O4/c1-3-29(37)35-15-21(16-35)33-28(36)18-34-17-25(24-14-20(31)9-10-26(24)34)30(38)32-13-12-23-22-7-5-4-6-19(22)8-11-27(23)39-2/h3-11,14,17,21H,1,12-13,15-16,18H2,2H3,(H,32,38)(H,33,36)
InChIKeySUSCMNAMCFAZNR-UHFFFAOYSA-N
MW589.49 g/mol
LogP4.05
Rot. Bonds9

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

5-bromo-N-[2-(2-methoxynaphthalen-1-yl)ethyl]-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide (PubChem CID 146630705) has the molecular formula C30H29BrN4O4 and a molecular weight of 589.49 g/mol. Its IUPAC name is 5-bromo-N-[2-(2-methoxynaphthalen-1-yl)ethyl]-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[2-(2-methoxynaphthalen-1-yl)ethyl]-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide
PubChem CID146630705
Molecular FormulaC30H29BrN4O4
Molecular Weight589.49 g/mol
Exact Mass588.14
IUPAC Name5-bromo-N-[2-(2-methoxynaphthalen-1-yl)ethyl]-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide
SMILESC=CC(=O)N1CC(NC(=O)Cn2cc(C(=O)NCCc3c(OC)ccc4ccccc34)c3cc(Br)ccc32)C1
InChIInChI=1S/C30H29BrN4O4/c1-3-29(37)35-15-21(16-35)33-28(36)18-34-17-25(24-14-20(31)9-10-26(24)34)30(38)32-13-12-23-22-7-5-4-6-19(22)8-11-27(23)39-2/h3-11,14,17,21H,1,12-13,15-16,18H2,2H3,(H,32,38)(H,33,36)
InChIKeySUSCMNAMCFAZNR-UHFFFAOYSA-N
XLogP4.05
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.49
LogP ≤ 54.05
H-Bond Donors ≤ 52
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 5-bromo-N-[2-(2-methoxynaphthalen-1-yl)ethyl]-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide?
The IUPAC name of 5-bromo-N-[2-(2-methoxynaphthalen-1-yl)ethyl]-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide (CID 146630705) is 5-bromo-N-[2-(2-methoxynaphthalen-1-yl)ethyl]-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide.
What is the SMILES notation for 5-bromo-N-[2-(2-methoxynaphthalen-1-yl)ethyl]-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide?
The canonical SMILES for 5-bromo-N-[2-(2-methoxynaphthalen-1-yl)ethyl]-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)NCCc3c(OC)ccc4ccccc34)c3cc(Br)ccc32)C1.
What is the InChIKey of 5-bromo-N-[2-(2-methoxynaphthalen-1-yl)ethyl]-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide?
The InChIKey is SUSCMNAMCFAZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29BrN4O4/c1-3-29(37)35-15-21(16-35)33-28(36)18-34-17-25(24-14-20(31)9-10-26(24)34)30(38)32-13-12-23-22-7-5-4-6-19(22)8-11-27(23)39-2/h3-11,14,17,21H,1,12-13,15-16,18H2,2H3,(H,32,38)(H,33,36).
What are the key properties of 5-bromo-N-[2-(2-methoxynaphthalen-1-yl)ethyl]-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide?
5-bromo-N-[2-(2-methoxynaphthalen-1-yl)ethyl]-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide has a molecular weight of 589.49 g/mol, XLogP of 4.05, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-(2-methoxynaphthalen-1-yl)ethyl]-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide is sourced from PubChem (CID 146630705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).