4-[3-(aminomethyl)phenyl]-N-[2-(2-ethoxy-2-hydroxyethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-6-carboxamide

C25H26N4O3 — CID 156569798

IUPAC4-[3-(aminomethyl)phenyl]-N-[2-(2-ethoxy-2-hydroxyethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-6-carboxamide
SMILESCCOC(O)Cc1ccccc1NC(=O)c1cc(-c2cccc(CN)c2)c2cc[nH]c2n1
InChIInChI=1S/C25H26N4O3/c1-2-32-23(30)13-18-7-3-4-9-21(18)29-25(31)22-14-20(19-10-11-27-24(19)28-22)17-8-5-6-16(12-17)15-26/h3-12,14,23,30H,2,13,15,26H2,1H3,(H,27,28)(H,29,31)
InChIKeyHBFAURASVPDBAM-UHFFFAOYSA-N
MW430.51 g/mol
LogP3.84
Rot. Bonds8

About 4-[3-(aminomethyl)phenyl]-N-[2-(2-ethoxy-2-hydroxyethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-6-carboxamide

4-[3-(aminomethyl)phenyl]-N-[2-(2-ethoxy-2-hydroxyethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-6-carboxamide (PubChem CID 156569798) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is 4-[3-(aminomethyl)phenyl]-N-[2-(2-ethoxy-2-hydroxyethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name4-[3-(aminomethyl)phenyl]-N-[2-(2-ethoxy-2-hydroxyethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-6-carboxamide
PubChem CID156569798
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Name4-[3-(aminomethyl)phenyl]-N-[2-(2-ethoxy-2-hydroxyethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-6-carboxamide
SMILESCCOC(O)Cc1ccccc1NC(=O)c1cc(-c2cccc(CN)c2)c2cc[nH]c2n1
InChIInChI=1S/C25H26N4O3/c1-2-32-23(30)13-18-7-3-4-9-21(18)29-25(31)22-14-20(19-10-11-27-24(19)28-22)17-8-5-6-16(12-17)15-26/h3-12,14,23,30H,2,13,15,26H2,1H3,(H,27,28)(H,29,31)
InChIKeyHBFAURASVPDBAM-UHFFFAOYSA-N
XLogP3.84
TPSA113.26 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[2-[[4-[3-(aminomethyl)phenyl]-1H-pyrrolo[3,2-c]pyridine-6-carbonyl]amino]phenyl]acetic acid
CID 139561917
ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1H-indole-6-carbonyl]amino]phenyl]acetate
CID 139561951
ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetate
CID 139561996
2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]ethyl acetate
CID 175480046
4-(aminomethyl)-N-(2-ethylphenyl)benzamide
CID 16782121
methyl 2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate
CID 139562012
2-[2-[[8-[3-(aminomethyl)phenyl]imidazo[1,2-a]pyridine-6-carbonyl]amino]phenyl]acetic acid
CID 139561900
N-(2-propylphenyl)-1H-indole-4-carboxamide
CID 61273584
N-[4-[4-(ethylsulfonylamino)-3-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methylpropanamide
CID 138561914
6-chloro-N-(2-ethylphenyl)-2-methylpyrimidine-4-carboxamide
CID 75538748
lithium;2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid;methyl 2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;hydroxide
CID 167685314
N-[3-[5-(benzylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-methyl-2-oxopentanamide
CID 134445691

Frequently Asked Questions

What is the IUPAC name of 4-[3-(aminomethyl)phenyl]-N-[2-(2-ethoxy-2-hydroxyethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-6-carboxamide?
The IUPAC name of 4-[3-(aminomethyl)phenyl]-N-[2-(2-ethoxy-2-hydroxyethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-6-carboxamide (CID 156569798) is 4-[3-(aminomethyl)phenyl]-N-[2-(2-ethoxy-2-hydroxyethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-6-carboxamide.
What is the SMILES notation for 4-[3-(aminomethyl)phenyl]-N-[2-(2-ethoxy-2-hydroxyethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-6-carboxamide?
The canonical SMILES for 4-[3-(aminomethyl)phenyl]-N-[2-(2-ethoxy-2-hydroxyethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-6-carboxamide is CCOC(O)Cc1ccccc1NC(=O)c1cc(-c2cccc(CN)c2)c2cc[nH]c2n1.
What is the InChIKey of 4-[3-(aminomethyl)phenyl]-N-[2-(2-ethoxy-2-hydroxyethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-6-carboxamide?
The InChIKey is HBFAURASVPDBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-2-32-23(30)13-18-7-3-4-9-21(18)29-25(31)22-14-20(19-10-11-27-24(19)28-22)17-8-5-6-16(12-17)15-26/h3-12,14,23,30H,2,13,15,26H2,1H3,(H,27,28)(H,29,31).
What are the key properties of 4-[3-(aminomethyl)phenyl]-N-[2-(2-ethoxy-2-hydroxyethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-6-carboxamide?
4-[3-(aminomethyl)phenyl]-N-[2-(2-ethoxy-2-hydroxyethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-6-carboxamide has a molecular weight of 430.51 g/mol, XLogP of 3.84, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(aminomethyl)phenyl]-N-[2-(2-ethoxy-2-hydroxyethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-6-carboxamide is sourced from PubChem (CID 156569798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).