N-[2-(3,4-diethoxyphenyl)ethyl]-1-[(6-methyl-2-pyridinyl)methyl]pyrrolo[3,2-c]pyridine-2-carboxamide

C27H30N4O3 — CID 70789724

IUPACN-[2-(3,4-diethoxyphenyl)ethyl]-1-[(6-methyl-2-pyridinyl)methyl]pyrrolo[3,2-c]pyridine-2-carboxamide
SMILESCCOc1ccc(CCNC(=O)c2cc3cnccc3n2Cc2cccc(C)n2)cc1OCC
InChIInChI=1S/C27H30N4O3/c1-4-33-25-10-9-20(15-26(25)34-5-2)11-14-29-27(32)24-16-21-17-28-13-12-23(21)31(24)18-22-8-6-7-19(3)30-22/h6-10,12-13,15-17H,4-5,11,14,18H2,1-3H3,(H,29,32)
InChIKeyNLDGOTLRVHGYMD-UHFFFAOYSA-N
MW458.56 g/mol
LogP4.56
Rot. Bonds10

About N-[2-(3,4-diethoxyphenyl)ethyl]-1-[(6-methyl-2-pyridinyl)methyl]pyrrolo[3,2-c]pyridine-2-carboxamide

N-[2-(3,4-diethoxyphenyl)ethyl]-1-[(6-methyl-2-pyridinyl)methyl]pyrrolo[3,2-c]pyridine-2-carboxamide (PubChem CID 70789724) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyphenyl)ethyl]-1-[(6-methyl-2-pyridinyl)methyl]pyrrolo[3,2-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-diethoxyphenyl)ethyl]-1-[(6-methyl-2-pyridinyl)methyl]pyrrolo[3,2-c]pyridine-2-carboxamide
PubChem CID70789724
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC NameN-[2-(3,4-diethoxyphenyl)ethyl]-1-[(6-methyl-2-pyridinyl)methyl]pyrrolo[3,2-c]pyridine-2-carboxamide
SMILESCCOc1ccc(CCNC(=O)c2cc3cnccc3n2Cc2cccc(C)n2)cc1OCC
InChIInChI=1S/C27H30N4O3/c1-4-33-25-10-9-20(15-26(25)34-5-2)11-14-29-27(32)24-16-21-17-28-13-12-23(21)31(24)18-22-8-6-7-19(3)30-22/h6-10,12-13,15-17H,4-5,11,14,18H2,1-3H3,(H,29,32)
InChIKeyNLDGOTLRVHGYMD-UHFFFAOYSA-N
XLogP4.56
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-1-[(6-methyl-2-pyridinyl)methyl]pyrrolo[3,2-c]pyridine-2-carboxamide?
The IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-1-[(6-methyl-2-pyridinyl)methyl]pyrrolo[3,2-c]pyridine-2-carboxamide (CID 70789724) is N-[2-(3,4-diethoxyphenyl)ethyl]-1-[(6-methyl-2-pyridinyl)methyl]pyrrolo[3,2-c]pyridine-2-carboxamide.
What is the SMILES notation for N-[2-(3,4-diethoxyphenyl)ethyl]-1-[(6-methyl-2-pyridinyl)methyl]pyrrolo[3,2-c]pyridine-2-carboxamide?
The canonical SMILES for N-[2-(3,4-diethoxyphenyl)ethyl]-1-[(6-methyl-2-pyridinyl)methyl]pyrrolo[3,2-c]pyridine-2-carboxamide is CCOc1ccc(CCNC(=O)c2cc3cnccc3n2Cc2cccc(C)n2)cc1OCC.
What is the InChIKey of N-[2-(3,4-diethoxyphenyl)ethyl]-1-[(6-methyl-2-pyridinyl)methyl]pyrrolo[3,2-c]pyridine-2-carboxamide?
The InChIKey is NLDGOTLRVHGYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-4-33-25-10-9-20(15-26(25)34-5-2)11-14-29-27(32)24-16-21-17-28-13-12-23(21)31(24)18-22-8-6-7-19(3)30-22/h6-10,12-13,15-17H,4-5,11,14,18H2,1-3H3,(H,29,32).
What are the key properties of N-[2-(3,4-diethoxyphenyl)ethyl]-1-[(6-methyl-2-pyridinyl)methyl]pyrrolo[3,2-c]pyridine-2-carboxamide?
N-[2-(3,4-diethoxyphenyl)ethyl]-1-[(6-methyl-2-pyridinyl)methyl]pyrrolo[3,2-c]pyridine-2-carboxamide has a molecular weight of 458.56 g/mol, XLogP of 4.56, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-diethoxyphenyl)ethyl]-1-[(6-methyl-2-pyridinyl)methyl]pyrrolo[3,2-c]pyridine-2-carboxamide is sourced from PubChem (CID 70789724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).