N-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(4-methoxyphenyl)methyl]-1H-indol-3-yl]ethyl]cyclohexanecarboxamide

C35H37N3O4 — CID 54695204

IUPACN-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(4-methoxyphenyl)methyl]-1H-indol-3-yl]ethyl]cyclohexanecarboxamide
SMILESCOc1ccc(C(c2[nH]c3ccccc3c2CCNC(=O)C2CCCCC2)c2c(O)c3ccccc3n(C)c2=O)cc1
InChIInChI=1S/C35H37N3O4/c1-38-29-15-9-7-13-27(29)33(39)31(35(38)41)30(22-16-18-24(42-2)19-17-22)32-26(25-12-6-8-14-28(25)37-32)20-21-36-34(40)23-10-4-3-5-11-23/h6-9,12-19,23,30,37,39H,3-5,10-11,20-21H2,1-2H3,(H,36,40)
InChIKeyYWTAAICEMVUJHV-UHFFFAOYSA-N
MW563.70 g/mol
LogP6.15
Rot. Bonds8

About N-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(4-methoxyphenyl)methyl]-1H-indol-3-yl]ethyl]cyclohexanecarboxamide

N-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(4-methoxyphenyl)methyl]-1H-indol-3-yl]ethyl]cyclohexanecarboxamide (PubChem CID 54695204) has the molecular formula C35H37N3O4 and a molecular weight of 563.70 g/mol. Its IUPAC name is N-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(4-methoxyphenyl)methyl]-1H-indol-3-yl]ethyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(4-methoxyphenyl)methyl]-1H-indol-3-yl]ethyl]cyclohexanecarboxamide
PubChem CID54695204
Molecular FormulaC35H37N3O4
Molecular Weight563.70 g/mol
Exact Mass563.28
IUPAC NameN-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(4-methoxyphenyl)methyl]-1H-indol-3-yl]ethyl]cyclohexanecarboxamide
SMILESCOc1ccc(C(c2[nH]c3ccccc3c2CCNC(=O)C2CCCCC2)c2c(O)c3ccccc3n(C)c2=O)cc1
InChIInChI=1S/C35H37N3O4/c1-38-29-15-9-7-13-27(29)33(39)31(35(38)41)30(22-16-18-24(42-2)19-17-22)32-26(25-12-6-8-14-28(25)37-32)20-21-36-34(40)23-10-4-3-5-11-23/h6-9,12-19,23,30,37,39H,3-5,10-11,20-21H2,1-2H3,(H,36,40)
InChIKeyYWTAAICEMVUJHV-UHFFFAOYSA-N
XLogP6.15
TPSA96.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.70
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(4-methoxyphenyl)methyl]-1H-indol-3-yl]ethyl]cyclohexanecarboxamide?
The IUPAC name of N-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(4-methoxyphenyl)methyl]-1H-indol-3-yl]ethyl]cyclohexanecarboxamide (CID 54695204) is N-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(4-methoxyphenyl)methyl]-1H-indol-3-yl]ethyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(4-methoxyphenyl)methyl]-1H-indol-3-yl]ethyl]cyclohexanecarboxamide?
The canonical SMILES for N-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(4-methoxyphenyl)methyl]-1H-indol-3-yl]ethyl]cyclohexanecarboxamide is COc1ccc(C(c2[nH]c3ccccc3c2CCNC(=O)C2CCCCC2)c2c(O)c3ccccc3n(C)c2=O)cc1.
What is the InChIKey of N-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(4-methoxyphenyl)methyl]-1H-indol-3-yl]ethyl]cyclohexanecarboxamide?
The InChIKey is YWTAAICEMVUJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N3O4/c1-38-29-15-9-7-13-27(29)33(39)31(35(38)41)30(22-16-18-24(42-2)19-17-22)32-26(25-12-6-8-14-28(25)37-32)20-21-36-34(40)23-10-4-3-5-11-23/h6-9,12-19,23,30,37,39H,3-5,10-11,20-21H2,1-2H3,(H,36,40).
What are the key properties of N-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(4-methoxyphenyl)methyl]-1H-indol-3-yl]ethyl]cyclohexanecarboxamide?
N-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(4-methoxyphenyl)methyl]-1H-indol-3-yl]ethyl]cyclohexanecarboxamide has a molecular weight of 563.70 g/mol, XLogP of 6.15, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(4-methoxyphenyl)methyl]-1H-indol-3-yl]ethyl]cyclohexanecarboxamide is sourced from PubChem (CID 54695204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).