N-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)propanamide

C12H16N4O — CID 66414096

IUPACN-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)propanamide
SMILESCNC(=O)CCNCc1c[nH]c2ncccc12
InChIInChI=1S/C12H16N4O/c1-13-11(17)4-6-14-7-9-8-16-12-10(9)3-2-5-15-12/h2-3,5,8,14H,4,6-7H2,1H3,(H,13,17)(H,15,16)
InChIKeyYNVDFQIMBFSACB-UHFFFAOYSA-N
MW232.29 g/mol
LogP0.79
Rot. Bonds5

About N-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)propanamide

N-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)propanamide (PubChem CID 66414096) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is N-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)propanamide.

Molecular Properties

Compound NameN-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)propanamide
PubChem CID66414096
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC NameN-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)propanamide
SMILESCNC(=O)CCNCc1c[nH]c2ncccc12
InChIInChI=1S/C12H16N4O/c1-13-11(17)4-6-14-7-9-8-16-12-10(9)3-2-5-15-12/h2-3,5,8,14H,4,6-7H2,1H3,(H,13,17)(H,15,16)
InChIKeyYNVDFQIMBFSACB-UHFFFAOYSA-N
XLogP0.79
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1H-indol-3-ylmethylamino)-N-methylpropanamide
CID 55061964
N-propyl-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)acetamide
CID 66414448
N-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)ethanesulfonamide
CID 114174786
3-[(2-chloro-3-pyridinyl)methylamino]-N-methylpropanamide
CID 115641584
3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine
CID 12037446
tert-butyl N-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)propyl]carbamate
CID 107241138
N-ethyl-N-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)propyl]methanesulfonamide
CID 66416628
2-(1H-indol-3-yl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)ethanamine
CID 59506885
2-pyridin-3-yl-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)ethanamine
CID 66416226
2-(4-methylpiperazin-1-yl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)ethanamine
CID 66414470
4-[(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)methyl]phenol
CID 114331386
4-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]amino]pentanoic acid
CID 120535022

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)propanamide?
The IUPAC name of N-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)propanamide (CID 66414096) is N-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)propanamide.
What is the SMILES notation for N-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)propanamide?
The canonical SMILES for N-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)propanamide is CNC(=O)CCNCc1c[nH]c2ncccc12.
What is the InChIKey of N-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)propanamide?
The InChIKey is YNVDFQIMBFSACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-13-11(17)4-6-14-7-9-8-16-12-10(9)3-2-5-15-12/h2-3,5,8,14H,4,6-7H2,1H3,(H,13,17)(H,15,16).
What are the key properties of N-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)propanamide?
N-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)propanamide has a molecular weight of 232.29 g/mol, XLogP of 0.79, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)propanamide is sourced from PubChem (CID 66414096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).