3-[1-(4,4-dimethyl-3-oxopentyl)-2-methylidene-3-pyridinyl]-4,6-dimethyl-1-[(2-oxo-1H-quinolin-3-yl)methyl]-5-[(Z)-prop-1-enyl]indole-2-carboxylic acid

C37H39N3O4 — CID 143715570

IUPAC3-[1-(4,4-dimethyl-3-oxopentyl)-2-methylidene-3-pyridinyl]-4,6-dimethyl-1-[(2-oxo-1H-quinolin-3-yl)methyl]-5-[(Z)-prop-1-enyl]indole-2-carboxylic acid
SMILESC=C1C(c2c(C(=O)O)n(Cc3cc4ccccc4[nH]c3=O)c3cc(C)c(/C=C\C)c(C)c23)=CC=CN1CCC(=O)C(C)(C)C
InChIInChI=1S/C37H39N3O4/c1-8-12-27-22(2)19-30-32(23(27)3)33(28-14-11-17-39(24(28)4)18-16-31(41)37(5,6)7)34(36(43)44)40(30)21-26-20-25-13-9-10-15-29(25)38-35(26)42/h8-15,17,19-20H,4,16,18,21H2,1-3,5-7H3,(H,38,42)(H,43,44)/b12-8-
InChIKeyXTEVNPMHZMYLDH-WQLSENKSSA-N
MW589.74 g/mol
LogP7.61
Rot. Bonds8

About 3-[1-(4,4-dimethyl-3-oxopentyl)-2-methylidene-3-pyridinyl]-4,6-dimethyl-1-[(2-oxo-1H-quinolin-3-yl)methyl]-5-[(Z)-prop-1-enyl]indole-2-carboxylic acid

3-[1-(4,4-dimethyl-3-oxopentyl)-2-methylidene-3-pyridinyl]-4,6-dimethyl-1-[(2-oxo-1H-quinolin-3-yl)methyl]-5-[(Z)-prop-1-enyl]indole-2-carboxylic acid (PubChem CID 143715570) has the molecular formula C37H39N3O4 and a molecular weight of 589.74 g/mol. Its IUPAC name is 3-[1-(4,4-dimethyl-3-oxopentyl)-2-methylidene-3-pyridinyl]-4,6-dimethyl-1-[(2-oxo-1H-quinolin-3-yl)methyl]-5-[(Z)-prop-1-enyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[1-(4,4-dimethyl-3-oxopentyl)-2-methylidene-3-pyridinyl]-4,6-dimethyl-1-[(2-oxo-1H-quinolin-3-yl)methyl]-5-[(Z)-prop-1-enyl]indole-2-carboxylic acid
PubChem CID143715570
Molecular FormulaC37H39N3O4
Molecular Weight589.74 g/mol
Exact Mass589.29
IUPAC Name3-[1-(4,4-dimethyl-3-oxopentyl)-2-methylidene-3-pyridinyl]-4,6-dimethyl-1-[(2-oxo-1H-quinolin-3-yl)methyl]-5-[(Z)-prop-1-enyl]indole-2-carboxylic acid
SMILESC=C1C(c2c(C(=O)O)n(Cc3cc4ccccc4[nH]c3=O)c3cc(C)c(/C=C\C)c(C)c23)=CC=CN1CCC(=O)C(C)(C)C
InChIInChI=1S/C37H39N3O4/c1-8-12-27-22(2)19-30-32(23(27)3)33(28-14-11-17-39(24(28)4)18-16-31(41)37(5,6)7)34(36(43)44)40(30)21-26-20-25-13-9-10-15-29(25)38-35(26)42/h8-15,17,19-20H,4,16,18,21H2,1-3,5-7H3,(H,38,42)(H,43,44)/b12-8-
InChIKeyXTEVNPMHZMYLDH-WQLSENKSSA-N
XLogP7.61
TPSA95.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.74
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[1-(4,4-dimethyl-3-oxopentyl)-2-methylidene-3-pyridinyl]-4,6-dimethyl-1-[(2-oxo-1H-quinolin-3-yl)methyl]-5-[(Z)-prop-1-enyl]indole-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

6-fluoro-5-methyl-3-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]-1-[(2-oxo-1H-quinolin-3-yl)methyl]indole-2-carboxylic acid;methane
CID 143774081
6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)-1-[(2-oxo-1H-quinolin-3-yl)methyl]indole-2-carboxylic acid
CID 25225641
3-[(4Z,6Z)-3,8-dihydro-2H-1,3-oxazocin-7-yl]-6-fluoro-4-methyl-1-[(3-oxo-4H-quinoxalin-2-yl)methyl]-5-[(Z)-prop-1-enyl]indole-2-carboxylic acid
CID 89263307
3-[1-[[2,4-dimethyl-5-(2-methylprop-2-enyl)phenyl]methyl]-2-(1-hydroxyethenyl)-4,6-dimethyl-5-[(Z)-prop-1-enyl]indol-3-yl]-1H-pyridin-2-one
CID 143715952
1-[(2,5-difluorophenyl)methyl]-6-fluoro-4-methyl-3-(2-oxo-1H-pyridin-3-yl)-5-[(Z)-prop-1-enyl]indole-2-carboxylic acid
CID 143715603
3-(2-oxo-1H-pyridin-3-yl)-1-[(2-oxo-1H-quinolin-3-yl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid
CID 162561730
2,2-dimethyl-3-(2-oxo-1H-quinolin-3-yl)propanoic acid
CID 84631810
cyclopropyl-[[[4-ethyl-8-[(5S)-5-methyl-7-oxocyclohepta-1,3-dien-1-yl]-6-[(2-oxo-1H-quinolin-3-yl)methyl]furo[2,3-e]indole-7-carbonyl]amino]methyl]tin
CID 143715844
6-fluoro-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
CID 143773986
(6S)-17-fluoro-6-methyl-14-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-14-azahexacyclo[10.8.2.02,4.05,11.015,22.018,21]docosa-4,8,10,12,15,17,19,21-octaene-13-carboxylic acid
CID 153179868
1-[(2-chloroquinolin-3-yl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;ethane;6-methyl-3-(2-oxo-1H-pyridin-3-yl)-1-[(2-oxo-1H-quinolin-3-yl)methyl]indole-2-carboxylic acid
CID 143774069
5,6-dimethyl-3-(2-oxo-1H-pyridin-3-yl)-1-[(2-oxo-1H-quinolin-4-yl)methyl]indole-2-carboxylic acid
CID 143773984

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4,4-dimethyl-3-oxopentyl)-2-methylidene-3-pyridinyl]-4,6-dimethyl-1-[(2-oxo-1H-quinolin-3-yl)methyl]-5-[(Z)-prop-1-enyl]indole-2-carboxylic acid?
The IUPAC name of 3-[1-(4,4-dimethyl-3-oxopentyl)-2-methylidene-3-pyridinyl]-4,6-dimethyl-1-[(2-oxo-1H-quinolin-3-yl)methyl]-5-[(Z)-prop-1-enyl]indole-2-carboxylic acid (CID 143715570) is 3-[1-(4,4-dimethyl-3-oxopentyl)-2-methylidene-3-pyridinyl]-4,6-dimethyl-1-[(2-oxo-1H-quinolin-3-yl)methyl]-5-[(Z)-prop-1-enyl]indole-2-carboxylic acid.
What is the SMILES notation for 3-[1-(4,4-dimethyl-3-oxopentyl)-2-methylidene-3-pyridinyl]-4,6-dimethyl-1-[(2-oxo-1H-quinolin-3-yl)methyl]-5-[(Z)-prop-1-enyl]indole-2-carboxylic acid?
The canonical SMILES for 3-[1-(4,4-dimethyl-3-oxopentyl)-2-methylidene-3-pyridinyl]-4,6-dimethyl-1-[(2-oxo-1H-quinolin-3-yl)methyl]-5-[(Z)-prop-1-enyl]indole-2-carboxylic acid is C=C1C(c2c(C(=O)O)n(Cc3cc4ccccc4[nH]c3=O)c3cc(C)c(/C=C\C)c(C)c23)=CC=CN1CCC(=O)C(C)(C)C.
What is the InChIKey of 3-[1-(4,4-dimethyl-3-oxopentyl)-2-methylidene-3-pyridinyl]-4,6-dimethyl-1-[(2-oxo-1H-quinolin-3-yl)methyl]-5-[(Z)-prop-1-enyl]indole-2-carboxylic acid?
The InChIKey is XTEVNPMHZMYLDH-WQLSENKSSA-N. The full InChI is InChI=1S/C37H39N3O4/c1-8-12-27-22(2)19-30-32(23(27)3)33(28-14-11-17-39(24(28)4)18-16-31(41)37(5,6)7)34(36(43)44)40(30)21-26-20-25-13-9-10-15-29(25)38-35(26)42/h8-15,17,19-20H,4,16,18,21H2,1-3,5-7H3,(H,38,42)(H,43,44)/b12-8-.
What are the key properties of 3-[1-(4,4-dimethyl-3-oxopentyl)-2-methylidene-3-pyridinyl]-4,6-dimethyl-1-[(2-oxo-1H-quinolin-3-yl)methyl]-5-[(Z)-prop-1-enyl]indole-2-carboxylic acid?
3-[1-(4,4-dimethyl-3-oxopentyl)-2-methylidene-3-pyridinyl]-4,6-dimethyl-1-[(2-oxo-1H-quinolin-3-yl)methyl]-5-[(Z)-prop-1-enyl]indole-2-carboxylic acid has a molecular weight of 589.74 g/mol, XLogP of 7.61, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4,4-dimethyl-3-oxopentyl)-2-methylidene-3-pyridinyl]-4,6-dimethyl-1-[(2-oxo-1H-quinolin-3-yl)methyl]-5-[(Z)-prop-1-enyl]indole-2-carboxylic acid is sourced from PubChem (CID 143715570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).