3-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(4-fluoro-3-methoxyphenyl)-1-propan-2-ylindole-4-carboxamide

C27H27ClFN3O3 — CID 67468817

IUPAC3-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(4-fluoro-3-methoxyphenyl)-1-propan-2-ylindole-4-carboxamide
SMILESCOc1cc(-c2cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c3c(Cl)cn(C(C)C)c3c2)ccc1F
InChIInChI=1S/C27H27ClFN3O3/c1-14(2)32-13-21(28)25-19(26(33)30-12-20-15(3)8-16(4)31-27(20)34)9-18(10-23(25)32)17-6-7-22(29)24(11-17)35-5/h6-11,13-14H,12H2,1-5H3,(H,30,33)(H,31,34)
InChIKeyRWSAEKDCIXGVNG-UHFFFAOYSA-N
MW495.98 g/mol
LogP5.93
Rot. Bonds6

About 3-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(4-fluoro-3-methoxyphenyl)-1-propan-2-ylindole-4-carboxamide

3-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(4-fluoro-3-methoxyphenyl)-1-propan-2-ylindole-4-carboxamide (PubChem CID 67468817) has the molecular formula C27H27ClFN3O3 and a molecular weight of 495.98 g/mol. Its IUPAC name is 3-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(4-fluoro-3-methoxyphenyl)-1-propan-2-ylindole-4-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(4-fluoro-3-methoxyphenyl)-1-propan-2-ylindole-4-carboxamide
PubChem CID67468817
Molecular FormulaC27H27ClFN3O3
Molecular Weight495.98 g/mol
Exact Mass495.17
IUPAC Name3-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(4-fluoro-3-methoxyphenyl)-1-propan-2-ylindole-4-carboxamide
SMILESCOc1cc(-c2cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c3c(Cl)cn(C(C)C)c3c2)ccc1F
InChIInChI=1S/C27H27ClFN3O3/c1-14(2)32-13-21(28)25-19(26(33)30-12-20-15(3)8-16(4)31-27(20)34)9-18(10-23(25)32)17-6-7-22(29)24(11-17)35-5/h6-11,13-14H,12H2,1-5H3,(H,30,33)(H,31,34)
InChIKeyRWSAEKDCIXGVNG-UHFFFAOYSA-N
XLogP5.93
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.98
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(4-fluoro-3-methoxyphenyl)-1-propan-2-ylindole-4-carboxamide?
The IUPAC name of 3-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(4-fluoro-3-methoxyphenyl)-1-propan-2-ylindole-4-carboxamide (CID 67468817) is 3-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(4-fluoro-3-methoxyphenyl)-1-propan-2-ylindole-4-carboxamide.
What is the SMILES notation for 3-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(4-fluoro-3-methoxyphenyl)-1-propan-2-ylindole-4-carboxamide?
The canonical SMILES for 3-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(4-fluoro-3-methoxyphenyl)-1-propan-2-ylindole-4-carboxamide is COc1cc(-c2cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c3c(Cl)cn(C(C)C)c3c2)ccc1F.
What is the InChIKey of 3-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(4-fluoro-3-methoxyphenyl)-1-propan-2-ylindole-4-carboxamide?
The InChIKey is RWSAEKDCIXGVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN3O3/c1-14(2)32-13-21(28)25-19(26(33)30-12-20-15(3)8-16(4)31-27(20)34)9-18(10-23(25)32)17-6-7-22(29)24(11-17)35-5/h6-11,13-14H,12H2,1-5H3,(H,30,33)(H,31,34).
What are the key properties of 3-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(4-fluoro-3-methoxyphenyl)-1-propan-2-ylindole-4-carboxamide?
3-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(4-fluoro-3-methoxyphenyl)-1-propan-2-ylindole-4-carboxamide has a molecular weight of 495.98 g/mol, XLogP of 5.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(4-fluoro-3-methoxyphenyl)-1-propan-2-ylindole-4-carboxamide is sourced from PubChem (CID 67468817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).