N-[2-(benzylamino)-2-oxoethyl]-3-bromo-1H-indole-2-carboxamide

C18H16BrN3O2 — CID 55818483

IUPACN-[2-(benzylamino)-2-oxoethyl]-3-bromo-1H-indole-2-carboxamide
SMILESO=C(CNC(=O)c1[nH]c2ccccc2c1Br)NCc1ccccc1
InChIInChI=1S/C18H16BrN3O2/c19-16-13-8-4-5-9-14(13)22-17(16)18(24)21-11-15(23)20-10-12-6-2-1-3-7-12/h1-9,22H,10-11H2,(H,20,23)(H,21,24)
InChIKeyOAHBPGVWGQZEAU-UHFFFAOYSA-N
MW386.25 g/mol
LogP2.98
Rot. Bonds5

About N-[2-(benzylamino)-2-oxoethyl]-3-bromo-1H-indole-2-carboxamide

N-[2-(benzylamino)-2-oxoethyl]-3-bromo-1H-indole-2-carboxamide (PubChem CID 55818483) has the molecular formula C18H16BrN3O2 and a molecular weight of 386.25 g/mol. Its IUPAC name is N-[2-(benzylamino)-2-oxoethyl]-3-bromo-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(benzylamino)-2-oxoethyl]-3-bromo-1H-indole-2-carboxamide
PubChem CID55818483
Molecular FormulaC18H16BrN3O2
Molecular Weight386.25 g/mol
Exact Mass385.04
IUPAC NameN-[2-(benzylamino)-2-oxoethyl]-3-bromo-1H-indole-2-carboxamide
SMILESO=C(CNC(=O)c1[nH]c2ccccc2c1Br)NCc1ccccc1
InChIInChI=1S/C18H16BrN3O2/c19-16-13-8-4-5-9-14(13)22-17(16)18(24)21-11-15(23)20-10-12-6-2-1-3-7-12/h1-9,22H,10-11H2,(H,20,23)(H,21,24)
InChIKeyOAHBPGVWGQZEAU-UHFFFAOYSA-N
XLogP2.98
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.25
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-(benzylamino)-2-oxoethyl]-3-bromo-1H-indole-2-carboxamide?
The IUPAC name of N-[2-(benzylamino)-2-oxoethyl]-3-bromo-1H-indole-2-carboxamide (CID 55818483) is N-[2-(benzylamino)-2-oxoethyl]-3-bromo-1H-indole-2-carboxamide.
What is the SMILES notation for N-[2-(benzylamino)-2-oxoethyl]-3-bromo-1H-indole-2-carboxamide?
The canonical SMILES for N-[2-(benzylamino)-2-oxoethyl]-3-bromo-1H-indole-2-carboxamide is O=C(CNC(=O)c1[nH]c2ccccc2c1Br)NCc1ccccc1.
What is the InChIKey of N-[2-(benzylamino)-2-oxoethyl]-3-bromo-1H-indole-2-carboxamide?
The InChIKey is OAHBPGVWGQZEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O2/c19-16-13-8-4-5-9-14(13)22-17(16)18(24)21-11-15(23)20-10-12-6-2-1-3-7-12/h1-9,22H,10-11H2,(H,20,23)(H,21,24).
What are the key properties of N-[2-(benzylamino)-2-oxoethyl]-3-bromo-1H-indole-2-carboxamide?
N-[2-(benzylamino)-2-oxoethyl]-3-bromo-1H-indole-2-carboxamide has a molecular weight of 386.25 g/mol, XLogP of 2.98, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzylamino)-2-oxoethyl]-3-bromo-1H-indole-2-carboxamide is sourced from PubChem (CID 55818483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).