N-[2-(3,4-diethoxyphenyl)ethyl]-1-[(3-methylphenyl)methyl]pyrrolo[3,2-c]pyridine-2-carboxamide

C28H31N3O3 — CID 71295944

IUPACN-[2-(3,4-diethoxyphenyl)ethyl]-1-[(3-methylphenyl)methyl]pyrrolo[3,2-c]pyridine-2-carboxamide
SMILESCCOc1ccc(CCNC(=O)c2cc3cnccc3n2Cc2cccc(C)c2)cc1OCC
InChIInChI=1S/C28H31N3O3/c1-4-33-26-10-9-21(16-27(26)34-5-2)11-14-30-28(32)25-17-23-18-29-13-12-24(23)31(25)19-22-8-6-7-20(3)15-22/h6-10,12-13,15-18H,4-5,11,14,19H2,1-3H3,(H,30,32)
InChIKeyWJOSXZROLKEZPX-UHFFFAOYSA-N
MW457.57 g/mol
LogP5.16
Rot. Bonds10

About N-[2-(3,4-diethoxyphenyl)ethyl]-1-[(3-methylphenyl)methyl]pyrrolo[3,2-c]pyridine-2-carboxamide

N-[2-(3,4-diethoxyphenyl)ethyl]-1-[(3-methylphenyl)methyl]pyrrolo[3,2-c]pyridine-2-carboxamide (PubChem CID 71295944) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyphenyl)ethyl]-1-[(3-methylphenyl)methyl]pyrrolo[3,2-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-diethoxyphenyl)ethyl]-1-[(3-methylphenyl)methyl]pyrrolo[3,2-c]pyridine-2-carboxamide
PubChem CID71295944
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC NameN-[2-(3,4-diethoxyphenyl)ethyl]-1-[(3-methylphenyl)methyl]pyrrolo[3,2-c]pyridine-2-carboxamide
SMILESCCOc1ccc(CCNC(=O)c2cc3cnccc3n2Cc2cccc(C)c2)cc1OCC
InChIInChI=1S/C28H31N3O3/c1-4-33-26-10-9-21(16-27(26)34-5-2)11-14-30-28(32)25-17-23-18-29-13-12-24(23)31(25)19-22-8-6-7-20(3)15-22/h6-10,12-13,15-18H,4-5,11,14,19H2,1-3H3,(H,30,32)
InChIKeyWJOSXZROLKEZPX-UHFFFAOYSA-N
XLogP5.16
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-1-[(3-methylphenyl)methyl]pyrrolo[3,2-c]pyridine-2-carboxamide?
The IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-1-[(3-methylphenyl)methyl]pyrrolo[3,2-c]pyridine-2-carboxamide (CID 71295944) is N-[2-(3,4-diethoxyphenyl)ethyl]-1-[(3-methylphenyl)methyl]pyrrolo[3,2-c]pyridine-2-carboxamide.
What is the SMILES notation for N-[2-(3,4-diethoxyphenyl)ethyl]-1-[(3-methylphenyl)methyl]pyrrolo[3,2-c]pyridine-2-carboxamide?
The canonical SMILES for N-[2-(3,4-diethoxyphenyl)ethyl]-1-[(3-methylphenyl)methyl]pyrrolo[3,2-c]pyridine-2-carboxamide is CCOc1ccc(CCNC(=O)c2cc3cnccc3n2Cc2cccc(C)c2)cc1OCC.
What is the InChIKey of N-[2-(3,4-diethoxyphenyl)ethyl]-1-[(3-methylphenyl)methyl]pyrrolo[3,2-c]pyridine-2-carboxamide?
The InChIKey is WJOSXZROLKEZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-4-33-26-10-9-21(16-27(26)34-5-2)11-14-30-28(32)25-17-23-18-29-13-12-24(23)31(25)19-22-8-6-7-20(3)15-22/h6-10,12-13,15-18H,4-5,11,14,19H2,1-3H3,(H,30,32).
What are the key properties of N-[2-(3,4-diethoxyphenyl)ethyl]-1-[(3-methylphenyl)methyl]pyrrolo[3,2-c]pyridine-2-carboxamide?
N-[2-(3,4-diethoxyphenyl)ethyl]-1-[(3-methylphenyl)methyl]pyrrolo[3,2-c]pyridine-2-carboxamide has a molecular weight of 457.57 g/mol, XLogP of 5.16, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-diethoxyphenyl)ethyl]-1-[(3-methylphenyl)methyl]pyrrolo[3,2-c]pyridine-2-carboxamide is sourced from PubChem (CID 71295944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).