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

C27H28ClFN4O3 — CID 122448489

IUPACN-[(1-amino-4,6-dimethyl-2-oxo-3-pyridinyl)methyl]-3-chloro-6-(4-fluoro-3-methoxyphenyl)-1-propan-2-ylindole-4-carboxamide
SMILESCOc1cc(-c2cc(C(=O)NCc3c(C)cc(C)n(N)c3=O)c3c(Cl)cn(C(C)C)c3c2)ccc1F
InChIInChI=1S/C27H28ClFN4O3/c1-14(2)32-13-21(28)25-19(26(34)31-12-20-15(3)8-16(4)33(30)27(20)35)9-18(10-23(25)32)17-6-7-22(29)24(11-17)36-5/h6-11,13-14H,12,30H2,1-5H3,(H,31,34)
InChIKeyPNSLMKRZSYTFKN-UHFFFAOYSA-N
MW511.00 g/mol
LogP5.11
Rot. Bonds6

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

N-[(1-amino-4,6-dimethyl-2-oxo-3-pyridinyl)methyl]-3-chloro-6-(4-fluoro-3-methoxyphenyl)-1-propan-2-ylindole-4-carboxamide (PubChem CID 122448489) has the molecular formula C27H28ClFN4O3 and a molecular weight of 511.00 g/mol. Its IUPAC name is N-[(1-amino-4,6-dimethyl-2-oxo-3-pyridinyl)methyl]-3-chloro-6-(4-fluoro-3-methoxyphenyl)-1-propan-2-ylindole-4-carboxamide.

Molecular Properties

Compound NameN-[(1-amino-4,6-dimethyl-2-oxo-3-pyridinyl)methyl]-3-chloro-6-(4-fluoro-3-methoxyphenyl)-1-propan-2-ylindole-4-carboxamide
PubChem CID122448489
Molecular FormulaC27H28ClFN4O3
Molecular Weight511.00 g/mol
Exact Mass510.18
IUPAC NameN-[(1-amino-4,6-dimethyl-2-oxo-3-pyridinyl)methyl]-3-chloro-6-(4-fluoro-3-methoxyphenyl)-1-propan-2-ylindole-4-carboxamide
SMILESCOc1cc(-c2cc(C(=O)NCc3c(C)cc(C)n(N)c3=O)c3c(Cl)cn(C(C)C)c3c2)ccc1F
InChIInChI=1S/C27H28ClFN4O3/c1-14(2)32-13-21(28)25-19(26(34)31-12-20-15(3)8-16(4)33(30)27(20)35)9-18(10-23(25)32)17-6-7-22(29)24(11-17)36-5/h6-11,13-14H,12,30H2,1-5H3,(H,31,34)
InChIKeyPNSLMKRZSYTFKN-UHFFFAOYSA-N
XLogP5.11
TPSA91.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.00
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-yl-6-[6-(trifluoromethyl)-3-pyridinyl]indole-4-carboxamide
CID 54670730
3-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-propan-2-ylindole-4-carboxamide
CID 71269175
3-chloro-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-yl-6-pyridin-3-ylindole-4-carboxamide
CID 158969589
4-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methyl-1-propan-2-ylindol-6-yl]benzoic acid
CID 54670078
3-chloro-N-[[2-(methoxymethyl)-4-methyl-6-oxocyclohexa-1,3-dien-1-yl]methyl]-1-propan-2-yl-6-pyridin-3-ylindole-4-carboxamide
CID 147453669
6-(6-amino-3-pyridinyl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-propan-2-ylindole-4-carboxamide
CID 67466111
N-[(6-amino-4-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[3-[(dimethylamino)methyl]phenyl]-3-methyl-1-propan-2-ylindole-4-carboxamide
CID 67468527
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-fluoro-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-propan-2-ylindole-4-carboxamide
CID 54671394
5-chloro-2-fluoro-N-[(2,4,6-trimethoxyphenyl)methyl]benzamide
CID 87006791
6-(6-chloro-1,2-dihydropyridin-3-yl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-propan-2-ylindole-4-carboxamide
CID 122448542
2-chloro-4-(4-fluoro-3-methoxyphenyl)benzoic acid
CID 53226579
tert-butyl 4-[5-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methyl-1-propan-2-ylindol-6-yl]-2-pyridinyl]-3-methylpiperazine-1-carboxylate
CID 71269601

Frequently Asked Questions

What is the IUPAC name of N-[(1-amino-4,6-dimethyl-2-oxo-3-pyridinyl)methyl]-3-chloro-6-(4-fluoro-3-methoxyphenyl)-1-propan-2-ylindole-4-carboxamide?
The IUPAC name of N-[(1-amino-4,6-dimethyl-2-oxo-3-pyridinyl)methyl]-3-chloro-6-(4-fluoro-3-methoxyphenyl)-1-propan-2-ylindole-4-carboxamide (CID 122448489) is N-[(1-amino-4,6-dimethyl-2-oxo-3-pyridinyl)methyl]-3-chloro-6-(4-fluoro-3-methoxyphenyl)-1-propan-2-ylindole-4-carboxamide.
What is the SMILES notation for N-[(1-amino-4,6-dimethyl-2-oxo-3-pyridinyl)methyl]-3-chloro-6-(4-fluoro-3-methoxyphenyl)-1-propan-2-ylindole-4-carboxamide?
The canonical SMILES for N-[(1-amino-4,6-dimethyl-2-oxo-3-pyridinyl)methyl]-3-chloro-6-(4-fluoro-3-methoxyphenyl)-1-propan-2-ylindole-4-carboxamide is COc1cc(-c2cc(C(=O)NCc3c(C)cc(C)n(N)c3=O)c3c(Cl)cn(C(C)C)c3c2)ccc1F.
What is the InChIKey of N-[(1-amino-4,6-dimethyl-2-oxo-3-pyridinyl)methyl]-3-chloro-6-(4-fluoro-3-methoxyphenyl)-1-propan-2-ylindole-4-carboxamide?
The InChIKey is PNSLMKRZSYTFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN4O3/c1-14(2)32-13-21(28)25-19(26(34)31-12-20-15(3)8-16(4)33(30)27(20)35)9-18(10-23(25)32)17-6-7-22(29)24(11-17)36-5/h6-11,13-14H,12,30H2,1-5H3,(H,31,34).
What are the key properties of N-[(1-amino-4,6-dimethyl-2-oxo-3-pyridinyl)methyl]-3-chloro-6-(4-fluoro-3-methoxyphenyl)-1-propan-2-ylindole-4-carboxamide?
N-[(1-amino-4,6-dimethyl-2-oxo-3-pyridinyl)methyl]-3-chloro-6-(4-fluoro-3-methoxyphenyl)-1-propan-2-ylindole-4-carboxamide has a molecular weight of 511.00 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-amino-4,6-dimethyl-2-oxo-3-pyridinyl)methyl]-3-chloro-6-(4-fluoro-3-methoxyphenyl)-1-propan-2-ylindole-4-carboxamide is sourced from PubChem (CID 122448489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).