N-[4-[1-(2-hydroxyethyl)pyrrolo[3,2-c]pyridine-3-carbonyl]-2-pyridinyl]-2-[3-(2-hydroxy-2-methylpropyl)phenyl]acetamide

C27H28N4O4 — CID 121231294

IUPACN-[4-[1-(2-hydroxyethyl)pyrrolo[3,2-c]pyridine-3-carbonyl]-2-pyridinyl]-2-[3-(2-hydroxy-2-methylpropyl)phenyl]acetamide
SMILESCC(C)(O)Cc1cccc(CC(=O)Nc2cc(C(=O)c3cn(CCO)c4ccncc34)ccn2)c1
InChIInChI=1S/C27H28N4O4/c1-27(2,35)15-19-5-3-4-18(12-19)13-25(33)30-24-14-20(6-9-29-24)26(34)22-17-31(10-11-32)23-7-8-28-16-21(22)23/h3-9,12,14,16-17,32,35H,10-11,13,15H2,1-2H3,(H,29,30,33)
InChIKeyDJJTYRRXCKXBTD-UHFFFAOYSA-N
MW472.55 g/mol
LogP3.15
Rot. Bonds9

About N-[4-[1-(2-hydroxyethyl)pyrrolo[3,2-c]pyridine-3-carbonyl]-2-pyridinyl]-2-[3-(2-hydroxy-2-methylpropyl)phenyl]acetamide

N-[4-[1-(2-hydroxyethyl)pyrrolo[3,2-c]pyridine-3-carbonyl]-2-pyridinyl]-2-[3-(2-hydroxy-2-methylpropyl)phenyl]acetamide (PubChem CID 121231294) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is N-[4-[1-(2-hydroxyethyl)pyrrolo[3,2-c]pyridine-3-carbonyl]-2-pyridinyl]-2-[3-(2-hydroxy-2-methylpropyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[1-(2-hydroxyethyl)pyrrolo[3,2-c]pyridine-3-carbonyl]-2-pyridinyl]-2-[3-(2-hydroxy-2-methylpropyl)phenyl]acetamide
PubChem CID121231294
Molecular FormulaC27H28N4O4
Molecular Weight472.55 g/mol
Exact Mass472.21
IUPAC NameN-[4-[1-(2-hydroxyethyl)pyrrolo[3,2-c]pyridine-3-carbonyl]-2-pyridinyl]-2-[3-(2-hydroxy-2-methylpropyl)phenyl]acetamide
SMILESCC(C)(O)Cc1cccc(CC(=O)Nc2cc(C(=O)c3cn(CCO)c4ccncc34)ccn2)c1
InChIInChI=1S/C27H28N4O4/c1-27(2,35)15-19-5-3-4-18(12-19)13-25(33)30-24-14-20(6-9-29-24)26(34)22-17-31(10-11-32)23-7-8-28-16-21(22)23/h3-9,12,14,16-17,32,35H,10-11,13,15H2,1-2H3,(H,29,30,33)
InChIKeyDJJTYRRXCKXBTD-UHFFFAOYSA-N
XLogP3.15
TPSA117.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(2-hydroxyethyl)pyrrolo[3,2-c]pyridine-3-carbonyl]-2-pyridinyl]-2-[3-(2-hydroxy-2-methylpropyl)phenyl]acetamide?
The IUPAC name of N-[4-[1-(2-hydroxyethyl)pyrrolo[3,2-c]pyridine-3-carbonyl]-2-pyridinyl]-2-[3-(2-hydroxy-2-methylpropyl)phenyl]acetamide (CID 121231294) is N-[4-[1-(2-hydroxyethyl)pyrrolo[3,2-c]pyridine-3-carbonyl]-2-pyridinyl]-2-[3-(2-hydroxy-2-methylpropyl)phenyl]acetamide.
What is the SMILES notation for N-[4-[1-(2-hydroxyethyl)pyrrolo[3,2-c]pyridine-3-carbonyl]-2-pyridinyl]-2-[3-(2-hydroxy-2-methylpropyl)phenyl]acetamide?
The canonical SMILES for N-[4-[1-(2-hydroxyethyl)pyrrolo[3,2-c]pyridine-3-carbonyl]-2-pyridinyl]-2-[3-(2-hydroxy-2-methylpropyl)phenyl]acetamide is CC(C)(O)Cc1cccc(CC(=O)Nc2cc(C(=O)c3cn(CCO)c4ccncc34)ccn2)c1.
What is the InChIKey of N-[4-[1-(2-hydroxyethyl)pyrrolo[3,2-c]pyridine-3-carbonyl]-2-pyridinyl]-2-[3-(2-hydroxy-2-methylpropyl)phenyl]acetamide?
The InChIKey is DJJTYRRXCKXBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4/c1-27(2,35)15-19-5-3-4-18(12-19)13-25(33)30-24-14-20(6-9-29-24)26(34)22-17-31(10-11-32)23-7-8-28-16-21(22)23/h3-9,12,14,16-17,32,35H,10-11,13,15H2,1-2H3,(H,29,30,33).
What are the key properties of N-[4-[1-(2-hydroxyethyl)pyrrolo[3,2-c]pyridine-3-carbonyl]-2-pyridinyl]-2-[3-(2-hydroxy-2-methylpropyl)phenyl]acetamide?
N-[4-[1-(2-hydroxyethyl)pyrrolo[3,2-c]pyridine-3-carbonyl]-2-pyridinyl]-2-[3-(2-hydroxy-2-methylpropyl)phenyl]acetamide has a molecular weight of 472.55 g/mol, XLogP of 3.15, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(2-hydroxyethyl)pyrrolo[3,2-c]pyridine-3-carbonyl]-2-pyridinyl]-2-[3-(2-hydroxy-2-methylpropyl)phenyl]acetamide is sourced from PubChem (CID 121231294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).