2-[[4-(acetamidomethyl)-3-methoxyphenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide

C26H24ClFN4O3 — CID 118212710

IUPAC2-[[4-(acetamidomethyl)-3-methoxyphenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide
SMILESCOc1cc(Cc2cc(C(=O)NCc3cc4c(Cl)c[nH]c4cc3F)ccn2)ccc1CNC(C)=O
InChIInChI=1S/C26H24ClFN4O3/c1-15(33)30-12-18-4-3-16(8-25(18)35-2)7-20-9-17(5-6-29-20)26(34)32-13-19-10-21-22(27)14-31-24(21)11-23(19)28/h3-6,8-11,14,31H,7,12-13H2,1-2H3,(H,30,33)(H,32,34)
InChIKeyRLCMKUXEFIKMBW-UHFFFAOYSA-N
MW494.95 g/mol
LogP4.52
Rot. Bonds8

About 2-[[4-(acetamidomethyl)-3-methoxyphenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide

2-[[4-(acetamidomethyl)-3-methoxyphenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide (PubChem CID 118212710) has the molecular formula C26H24ClFN4O3 and a molecular weight of 494.95 g/mol. Its IUPAC name is 2-[[4-(acetamidomethyl)-3-methoxyphenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[[4-(acetamidomethyl)-3-methoxyphenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide
PubChem CID118212710
Molecular FormulaC26H24ClFN4O3
Molecular Weight494.95 g/mol
Exact Mass494.15
IUPAC Name2-[[4-(acetamidomethyl)-3-methoxyphenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide
SMILESCOc1cc(Cc2cc(C(=O)NCc3cc4c(Cl)c[nH]c4cc3F)ccn2)ccc1CNC(C)=O
InChIInChI=1S/C26H24ClFN4O3/c1-15(33)30-12-18-4-3-16(8-25(18)35-2)7-20-9-17(5-6-29-20)26(34)32-13-19-10-21-22(27)14-31-24(21)11-23(19)28/h3-6,8-11,14,31H,7,12-13H2,1-2H3,(H,30,33)(H,32,34)
InChIKeyRLCMKUXEFIKMBW-UHFFFAOYSA-N
XLogP4.52
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.95
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(acetamidomethyl)-3-methoxyphenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide?
The IUPAC name of 2-[[4-(acetamidomethyl)-3-methoxyphenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide (CID 118212710) is 2-[[4-(acetamidomethyl)-3-methoxyphenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-[[4-(acetamidomethyl)-3-methoxyphenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide?
The canonical SMILES for 2-[[4-(acetamidomethyl)-3-methoxyphenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide is COc1cc(Cc2cc(C(=O)NCc3cc4c(Cl)c[nH]c4cc3F)ccn2)ccc1CNC(C)=O.
What is the InChIKey of 2-[[4-(acetamidomethyl)-3-methoxyphenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide?
The InChIKey is RLCMKUXEFIKMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFN4O3/c1-15(33)30-12-18-4-3-16(8-25(18)35-2)7-20-9-17(5-6-29-20)26(34)32-13-19-10-21-22(27)14-31-24(21)11-23(19)28/h3-6,8-11,14,31H,7,12-13H2,1-2H3,(H,30,33)(H,32,34).
What are the key properties of 2-[[4-(acetamidomethyl)-3-methoxyphenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide?
2-[[4-(acetamidomethyl)-3-methoxyphenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide has a molecular weight of 494.95 g/mol, XLogP of 4.52, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(acetamidomethyl)-3-methoxyphenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide is sourced from PubChem (CID 118212710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).