N-(1H-indol-6-ylmethyl)-2-isocyanoacetamide

C12H11N3O — CID 101429120

IUPACN-(1H-indol-6-ylmethyl)-2-isocyanoacetamide
SMILES[C-]#[N+]CC(=O)NCc1ccc2cc[nH]c2c1
InChIInChI=1S/C12H11N3O/c1-13-8-12(16)15-7-9-2-3-10-4-5-14-11(10)6-9/h2-6,14H,7-8H2,(H,15,16)
InChIKeyHKAQWBYXPWRAPW-UHFFFAOYSA-N
MW213.24 g/mol
LogP1.70
Rot. Bonds3

About N-(1H-indol-6-ylmethyl)-2-isocyanoacetamide

N-(1H-indol-6-ylmethyl)-2-isocyanoacetamide (PubChem CID 101429120) has the molecular formula C12H11N3O and a molecular weight of 213.24 g/mol. Its IUPAC name is N-(1H-indol-6-ylmethyl)-2-isocyanoacetamide.

Molecular Properties

Compound NameN-(1H-indol-6-ylmethyl)-2-isocyanoacetamide
PubChem CID101429120
Molecular FormulaC12H11N3O
Molecular Weight213.24 g/mol
Exact Mass213.09
IUPAC NameN-(1H-indol-6-ylmethyl)-2-isocyanoacetamide
SMILES[C-]#[N+]CC(=O)NCc1ccc2cc[nH]c2c1
InChIInChI=1S/C12H11N3O/c1-13-8-12(16)15-7-9-2-3-10-4-5-14-11(10)6-9/h2-6,14H,7-8H2,(H,15,16)
InChIKeyHKAQWBYXPWRAPW-UHFFFAOYSA-N
XLogP1.70
TPSA49.25 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2-(1H-indol-6-yl)acetamide
CID 54366810
N-(1H-indol-6-ylmethyl)-2-(2,2,3,3-tetrafluoropropoxy)acetamide
CID 91788242
N-[(3,4-difluorophenyl)methyl]-2-isocyanoacetamide
CID 59099086
N-(1H-indol-6-ylmethyl)-2-[2-methoxyethyl(methyl)amino]acetamide
CID 91837553
2-isocyano-N-[(4-methylphenyl)methyl]acetamide
CID 59099004
3-(1H-indol-6-ylmethylamino)-N-(2-methylpropyl)propanamide
CID 102911831
3-(1H-indol-6-yl)-N-[(3-methoxyphenyl)methyl]propanamide
CID 71840754
4,5-dibromo-N-(1H-indol-6-ylmethyl)-1H-pyrrole-2-carboxamide
CID 155519985
N-[2-(1H-indol-6-ylmethylamino)ethyl]-2-methylpropanamide
CID 102909292
N-(1H-indol-6-ylmethyl)aniline
CID 29012556
3-(1H-indol-6-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 71840750
N-(1H-indol-6-ylmethyl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
CID 70779617

Frequently Asked Questions

What is the IUPAC name of N-(1H-indol-6-ylmethyl)-2-isocyanoacetamide?
The IUPAC name of N-(1H-indol-6-ylmethyl)-2-isocyanoacetamide (CID 101429120) is N-(1H-indol-6-ylmethyl)-2-isocyanoacetamide.
What is the SMILES notation for N-(1H-indol-6-ylmethyl)-2-isocyanoacetamide?
The canonical SMILES for N-(1H-indol-6-ylmethyl)-2-isocyanoacetamide is [C-]#[N+]CC(=O)NCc1ccc2cc[nH]c2c1.
What is the InChIKey of N-(1H-indol-6-ylmethyl)-2-isocyanoacetamide?
The InChIKey is HKAQWBYXPWRAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O/c1-13-8-12(16)15-7-9-2-3-10-4-5-14-11(10)6-9/h2-6,14H,7-8H2,(H,15,16).
What are the key properties of N-(1H-indol-6-ylmethyl)-2-isocyanoacetamide?
N-(1H-indol-6-ylmethyl)-2-isocyanoacetamide has a molecular weight of 213.24 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-indol-6-ylmethyl)-2-isocyanoacetamide is sourced from PubChem (CID 101429120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).